The Structural and Conformational Properties of 4-Pentyn-1-ol as
Studied by Microwave Spectroscopy and Quantum Chemical
Calculations
Harald Møllendal,†,* Helmut Dreizler,‡ and Dieter H. Sutter‡
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
University of Oslo, Post Office Box 1033 Blindern, NO-0315 Oslo, Norway, and Institut
für Physikalische Chemie, University of Kiel, Olshausenstrasse 40, D-24098 Kiel,
Germany
Supporting Information
*To whom correspondence should be addressed. E-Mail: harald.mollendal@kjemi.uio.no
†
University of Oslo
‡
University of Kiel
1
Comments for the Tables 1S – 7S
The microwave spectra used to derive a series of parameters are reported in Tables 1S – 7S
below. The spectra have been fitted to Watson’s Hamiltonian employing the A-reduction Irrepresentation (Watson, J. K. G. Vibrational Spectra and Structure; Elsevier: Amsterdam 1977;
Vol. 6.) using the standard least-squares method (see e. g. Hamilton, W. C. Statistics in
Physical Science; The Ronald Press Company: New York 1964).
Some of the quantities appearing in these tables need further definition: The labels of
the quantum states of the transitions are given as J’’ K-1’’ K+1’’ J’ K-1’K+1’. The observed
frequencies, the weight assigned each transition, the observed – calculated residuals, and the
centrifugal distortion corrections are all given in MHz. The centrifugal distortion correction (in
MHz) is further divided into total, which includes the total contribution from the Watson
quartic and sextic centrifugal distortion constants to each transition, whether they are fitted or
held fixed in the least-squares fit. higher is the contribution (in MHz) from the sextic
centrifugal distortion constants. fixed is the contribution (in MHz) from quartic and sextic
centrifugal distortion constants held fixed in the least-squares fit. t given in the heading of the
tables, is Student’s t-test. rms is the root-mean-square deviation, which is defined as a
dimensionless quantity in weighted least-squares fits. The rotational constants are given in the
order A, B, and C and are in MHz. Their uncertainties are one standard deviation (in MHz). The
dimensionless asymmetry parameter kappa is defined as
= (2B – A – C)/(A – C). The
principal-axes inertial constants have dimension u Å2. They have been calculated using a
conversion factor of 505379.05 MHz u Å2. Their uncertainties of one standard deviation (in u
Å2) have been calculated by propagating the one standard deviation uncertainties of the
rotational constants. The quartic centrifugal distortion constants are
J,
JK,
K,
J,
and
K
and
their corresponding one standard deviations are given in kHz, while the sextic centrifugal
distortion constants
J,
JK,
KJ,
K,
J,
JK,
K
and their corresponding one standard
deviations are given in Hz. The correlations between the fitted spectroscopic constants are
given in the Correlation Matrix in the order A, B, C, quartic constants, and sextic constants.
The numbers given on the diagonal of this matrix indicates the number of physically significant
numbers of each fitted spectroscopic constant.
2
TABLE 1S: Microwave Spectrum of the Ground Vibrational State of the ag+a
Conformer of HO(CH2)3C≡CH
Total number of transitions used in the least-squares fit: 226
Transition
0
0
0
1
1
2
2
2
2
2
2
2
2
2
3
3
3
3
4
4
5
7
7
8
8
8
8
8
9
9
9
9
9
9
10
10
10
10
10
10
11
11
11
11
11
11
11
11
0
0
0
0
0
0
0
0
0
0
1
1
2
2
0
1
1
2
0
1
0
1
1
1
2
1
2
2
1
2
1
1
2
2
0
1
1
2
2
3
1
1
2
0
1
2
3
3
0
0
0
1
1
2
2
2
2
2
2
1
1
0
3
3
2
2
4
3
5
7
6
7
7
8
7
6
9
8
9
8
8
7
10
10
9
9
8
7
10
10
9
11
11
10
9
8
1
1
1
1
1
2
2
3
3
3
3
3
3
3
4
4
4
4
5
5
6
8
8
8
8
9
9
9
9
9
10
10
10
10
11
11
11
11
11
11
11
11
11
12
12
12
12
12
1
1
0
1
1
1
1
0
1
1
1
1
2
2
0
1
1
2
0
1
1
1
1
2
3
1
2
2
2
3
1
1
2
2
0
1
1
2
2
3
2
2
3
0
1
2
3
3
obs. frequency
1
0
1
1
0
2
1
3
3
2
3
2
2
1
4
4
3
3
5
4
6
8
7
6
6
9
8
7
8
7
10
9
9
8
11
11
10
10
9
8
9
9
8
12
12
11
10
9
14158.684
14230.818
2943.253
11215.430
11287.568
11143.658
11360.069
8828.347
19864.999
20297.816
8721.339
8937.745
8829.835
8831.224
11769.482
11628.023
11916.557
11772.813
14709.207
14894.990
28160.410
23250.290
23826.850
32535.540
56271.820
26154.280
26482.480
26524.140
35387.370
56283.720
29057.620
29777.920
29422.950
29479.830
32298.730
31959.850
32751.910
32362.870
32438.540
32386.300
31645.530
31645.530
56078.820
35219.240
34861.380
35302.000
35330.390
35332.590
obs.- weight
calc.
-0.001
-0.003
-0.001
-0.001
0.001
-0.001
0.003
-0.000
-0.001
0.005
-0.003
-0.000
0.000
0.003
-0.001
-0.002
0.001
-0.001
-0.002
0.001
-0.134
0.034
-0.171
-0.053
0.095
0.008
-0.121
0.089
-0.105
-0.162
0.103
-0.015
-0.140
-0.139
-0.042
-0.071
-0.013
-0.070
-0.037
0.124
0.128
0.128
0.027
-0.018
-0.041
-0.090
0.071
0.191
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
t
-0.2
-0.9
-0.2
-0.3
0.5
-0.3
1.3
-0.1
9.9
9.9
-0.7
-0.1
0.1
0.7
-0.4
-0.9
0.5
-0.4
-0.9
0.8
-1.3
0.3
-1.6
-0.5
1.1
0.1
-1.1
0.8
-1.0
-2.0
1.0
-0.1
-1.3
-1.3
-0.4
-0.7
-0.1
-0.7
-0.4
1.2
1.2
1.2
0.3
-0.2
-0.4
-0.9
0.7
1.8
distortion corrections
total
fixed
-0.115
-0.123
-0.001
-0.114
-0.122
-0.089
-0.113
-0.027
-0.079
-0.129
0.010
-0.016
0.072
0.071
-0.065
-0.013
-0.052
0.067
-0.126
-0.113
-0.069
-0.396
-0.517
-0.817
-6.718
-0.592
-0.444
-0.470
-1.060
-6.355
-0.840
-1.033
-0.686
-0.724
-1.324
-1.145
-1.383
-0.988
-1.044
-0.554
0.107
0.107
-5.365
-1.712
-1.512
-1.357
-0.887
-0.890
3
12
12
12
12
12
12
12
12
12
12
13
13
13
13
13
13
13
14
14
14
14
14
14
15
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
18
18
2
0
1
1
2
2
3
3
4
4
1
0
1
2
2
3
3
2
2
3
3
4
4
1
0
1
1
2
3
4
4
10
10
13
13
1
0
1
2
1
0
1
1
2
3
1
2
5
5
11
11
12
12
14
14
15
15
10
12
12
12
11
10
10
9
9
8
13
13
13
12
11
11
10
13
12
12
12
11
10
14
15
15
15
13
12
12
11
6
5
3
2
16
16
16
14
17
17
17
16
15
14
17
17
14
13
8
7
7
6
5
4
4
3
12
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
18
18
18
18
18
18
19
19
19
19
19
19
19
19
19
19
19
3
0
0
1
2
2
3
3
4
4
2
0
1
2
2
3
3
2
2
3
3
4
4
2
0
1
1
2
3
4
4
10
10
13
13
2
0
1
2
2
0
1
1
2
3
2
2
5
5
11
11
12
12
14
14
15
15
9
13
13
13
12
11
11
10
10
9
12
14
14
13
12
12
11
14
13
13
13
12
11
13
16
16
16
14
13
13
12
7
6
4
3
15
17
17
15
16
18
18
17
16
15
16
18
15
14
9
8
8
7
6
5
5
4
56010.950
38135.830
29432.690
37761.940
38240.470
38364.640
38276.130
38279.130
38271.030
38271.030
37075.190
41048.270
40661.580
41178.050
41332.370
41222.230
41226.530
44114.720
44303.560
44168.500
44168.500
44161.240
44161.240
30323.130
46860.280
46457.290
46457.320
47277.800
47124.170
47106.680
47106.680
47104.270
47104.270
47112.590
47112.590
38739.530
49759.880
49353.430
50255.450
39371.200
52654.870
52248.590
53530.370
53235.970
53025.550
29392.860
55851.520
55936.290
55936.290
55938.290
55938.290
55941.360
55941.360
55948.630
55948.630
55953.150
55953.150
-0.166
-0.010
-0.062
-0.016
-0.006
0.005
0.029
-0.090
0.057
0.028
-0.066
-0.047
0.108
0.015
-0.013
0.046
-0.186
0.015
0.158
-0.061
-0.061
0.074
-0.008
0.027
-0.120
0.029
0.059
0.083
0.085
0.054
-0.076
-0.130
-0.130
0.051
0.051
-0.235
0.012
-0.025
0.155
-0.244
-0.094
0.117
0.121
-0.068
0.268
0.221
0.244
-0.037
-0.041
0.103
0.103
0.093
0.093
-0.061
-0.061
0.170
0.170
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-2.0
-0.1
-0.6
-0.2
-0.1
0.0
0.3
-0.9
0.5
0.3
-0.7
-0.4
1.0
0.1
-0.1
0.4
-1.8
0.1
1.5
-0.6
-0.6
0.7
-0.1
0.3
-1.1
0.3
0.6
0.8
0.8
0.5
-0.7
-1.2
-1.2
0.5
0.5
-2.6
0.1
-0.2
1.5
-2.7
-0.9
1.1
1.2
-0.7
2.6
2.2
2.4
-0.4
-0.4
1.0
1.0
0.9
0.9
-0.6
-0.6
1.7
1.7
-4.819
-2.168
-3.210
-1.948
-1.798
-1.907
-1.296
-1.301
-0.541
-0.542
-0.443
-2.697
-2.458
-2.317
-2.465
-1.786
-1.794
-2.921
-3.116
-2.362
-2.362
-1.491
-1.491
1.712
-3.991
-3.720
-3.720
-3.868
-3.050
-2.102
-2.103
9.014
9.014
18.136
18.136
-0.069
-4.765
-4.484
-4.729
0.013
-5.632
-5.343
-6.128
-5.705
-4.713
3.008
-6.288
-3.133
-3.133
11.952
11.952
15.563
15.563
23.726
23.726
28.279
28.279
4
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
21
21
21
21
21
21
21
21
21
2
1
2
2
3
5
5
6
6
9
9
10
10
12
12
13
13
14
14
15
15
16
16
17
17
18
18
2
2
3
5
5
6
6
9
9
10
10
11
11
12
12
13
13
14
14
16
16
1
0
2
2
3
5
5
6
6
17
18
18
17
16
15
14
14
13
11
10
10
9
8
7
7
6
6
5
5
4
4
3
3
2
2
1
19
18
17
16
15
15
14
12
11
11
10
10
9
9
8
8
7
7
6
5
4
20
21
20
19
19
17
16
16
15
19
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
21
22
22
22
22
22
22
22
22
3
1
2
2
3
5
5
6
6
9
9
10
10
12
12
13
13
14
14
15
15
16
16
17
17
18
18
2
2
3
5
5
6
6
9
9
10
10
11
11
12
12
13
13
14
14
16
16
2
0
2
2
3
5
5
6
6
16
19
19
18
17
16
15
15
14
12
11
11
10
9
8
8
7
7
6
6
5
5
4
4
3
3
2
20
19
18
17
16
16
15
13
12
12
11
11
10
10
9
9
8
8
7
6
5
19
22
21
20
20
18
17
17
16
54903.870
59449.850
58782.440
59206.400
58931.120
58881.700
58881.700
58877.160
58877.160
58877.160
58877.160
58879.300
58879.300
58885.200
58885.200
58888.770
58888.770
58892.870
58892.870
58897.210
58897.210
58902.100
58902.100
58907.320
58907.320
58913.020
58913.020
61712.620
62195.220
61886.340
61826.640
61826.640
61821.480
61821.480
61820.750
61820.750
61822.770
61822.770
61825.500
61825.500
61828.770
61828.770
61832.650
61832.650
61836.800
61836.800
61846.770
61846.770
28667.430
64194.140
64641.450
65186.590
64799.600
64771.980
64771.980
64766.180
64766.180
-0.016
0.195
-0.153
0.110
-0.084
0.280
0.273
-0.025
-0.025
-0.033
-0.033
0.076
0.076
0.142
0.142
0.062
0.062
0.081
0.081
-0.064
-0.064
-0.046
-0.046
-0.071
-0.071
0.019
0.019
-0.044
-0.056
0.086
-0.038
-0.050
-0.100
-0.100
-0.040
-0.040
-0.034
-0.034
-0.002
-0.002
-0.005
-0.005
0.094
0.094
0.000
0.000
0.206
0.206
-0.145
-0.222
0.016
0.198
0.029
-0.129
-0.147
0.126
0.126
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-0.2
1.9
-1.5
1.1
-0.8
2.7
2.6
-0.2
-0.2
-0.3
-0.3
0.7
0.7
1.4
1.4
0.6
0.6
0.8
0.8
-0.6
-0.6
-0.5
-0.5
-0.7
-0.7
0.2
0.2
-0.4
-0.6
0.8
-0.4
-0.5
-1.0
-1.0
-0.4
-0.4
-0.3
-0.3
-0.0
-0.0
-0.1
-0.1
0.9
0.9
0.0
0.0
2.0
2.0
-1.4
-2.2
0.2
2.0
0.3
-1.3
-1.5
1.2
1.2
1.001
-8.389
-7.397
-8.029
-6.837
-4.103
-4.103
-2.277
-2.277
5.168
5.168
8.309
8.309
15.581
15.581
19.712
19.712
24.174
24.174
28.967
28.967
34.090
34.090
39.543
39.543
45.327
45.327
-8.623
-9.391
-8.090
-5.197
-5.197
-3.278
-3.278
4.541
4.541
7.839
7.839
11.484
11.484
15.475
15.475
19.813
19.813
24.498
24.498
34.910
34.910
4.073
-10.111
-9.973
-10.894
-9.352
-6.422
-6.422
-4.410
-4.410
5
21
21
21
21
21
21
21
21
21
21
21
21
21
21
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
23
23
24
25
26
27
28
28
29
30
30
32
32
33
33
34
35
36
36
36
11
11
13
13
15
15
16
16
17
17
18
18
19
19
1
1
2
3
3
5
5
6
6
11
11
12
12
13
13
14
14
16
16
18
18
19
19
1
2
1
1
1
1
1
2
2
1
2
1
2
1
2
1
1
1
1
1
11
10
9
8
7
6
6
5
5
4
4
3
3
2
21
22
20
20
19
18
17
17
16
12
11
11
10
10
9
9
8
7
6
5
4
4
3
22
22
23
24
25
26
27
27
28
29
29
31
31
32
31
33
34
36
35
35
22
22
22
22
22
22
22
22
22
22
22
22
22
22
22
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
23
24
25
26
27
28
28
29
30
30
32
32
33
33
34
35
36
36
36
11
11
13
13
15
15
16
16
17
17
18
18
19
19
2
1
2
3
3
5
5
6
6
11
11
12
12
13
13
14
14
16
16
18
18
19
19
2
3
2
2
2
2
2
3
3
2
3
2
3
2
3
2
2
2
2
2
12
11
10
9
8
7
7
6
6
5
5
4
4
3
20
23
21
21
20
19
18
18
17
13
12
12
11
11
10
10
9
8
7
6
5
5
4
21
21
22
23
24
25
26
26
27
28
28
30
30
31
30
32
33
35
34
34
64768.890
64768.890
64776.150
64776.150
64785.540
64785.540
64790.860
64790.860
64796.590
64796.590
64802.800
64802.800
64809.290
64809.290
28494.950
66705.150
68179.370
67747.300
67801.370
67717.620
67717.620
67710.420
67710.420
67712.630
67712.630
67716.050
67716.050
67719.870
67719.870
67724.600
67724.600
67735.150
67735.150
67747.250
67747.250
67754.160
67754.160
28365.150
57419.440
28282.530
28251.070
28274.810
28357.570
28503.210
58663.620
58992.200
28994.590
59349.980
29773.330
60157.750
30277.000
48338.020
30859.910
31524.230
58531.840
32271.970
32272.090
-0.167
-0.167
-0.168
-0.168
-0.041
-0.041
-0.022
-0.022
-0.014
-0.014
0.066
0.066
0.026
0.026
-0.186
-0.175
0.125
-0.018
0.141
-0.102
-0.129
-0.190
-0.190
0.090
0.090
0.081
0.081
-0.119
-0.119
0.060
0.060
0.056
0.056
-0.186
-0.186
-0.084
-0.084
-0.140
0.150
0.020
0.035
-0.047
-0.157
0.047
-0.126
0.096
-0.105
0.191
-0.026
0.197
0.020
-0.000
-0.032
-0.108
-0.048
-0.058
0.062
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-1.6
-1.6
-1.6
-1.6
-0.4
-0.4
-0.2
-0.2
-0.1
-0.1
0.7
0.7
0.3
0.3
-1.8
-1.8
1.3
-0.2
1.4
-1.0
-1.3
-1.9
-1.9
0.9
0.9
0.8
0.8
-1.2
-1.2
0.6
0.6
0.6
0.6
-1.9
-1.9
-0.9
-0.9
-1.3
1.8
0.2
0.3
-0.5
-1.5
0.5
-1.5
1.2
-1.1
2.3
-0.3
2.4
0.2
-0.0
-0.3
-1.2
9.9
-0.7
0.7
11.059
11.059
19.785
19.785
29.965
29.965
35.601
35.601
41.600
41.600
47.962
47.962
54.689
54.689
4.309
-11.260
-12.545
-10.846
-11.017
-7.784
-7.784
-5.677
-5.677
10.498
10.498
14.870
14.870
19.621
19.621
24.753
24.753
36.156
36.156
49.079
49.079
56.111
56.111
4.455
1.455
4.492
4.399
4.153
3.731
3.107
3.935
4.252
1.149
4.485
-1.948
4.646
-3.999
26.415
-6.427
-9.262
-11.065
-12.535
-12.535
6
37
37
38
39
40
41
42
1
2
1
1
1
1
1
36
35
37
38
39
40
41
37
37
38
39
40
41
42
2
3
2
2
2
2
2
35
34
36
37
38
39
40
rms deviation:
33104.670
46039.860
34023.240
35029.360
36122.680
37304.170
38572.790
0.067
-0.092
-0.112
0.144
-0.072
0.086
-0.080
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.8
-1.3
-1.3
1.9
-1.1
3.0
9.9
-16.275
33.611
-20.507
-25.255
-30.537
-36.365
-42.748
2.1129
Rotational constants (MHz) and kappa:
12723.2440
1507.69900
1435.55530 -0.98721728
+0.0017
0.00026
0.00028 0.00000008
Inertial constants and defect (u Å**2):
39.7209295
335.198919
352.044311
+0.0000053
0.000058
0.000069
Quartic distortion constants:
0.25915
-4.1472
+0.00046
0.0021
126.0
0.5
-22.87554
0.00010
0.0146304
0.000077
1.928
0.026
Significant Digits and Correlation Matrix:
9
-0.051
9
-0.077
-0.257
9
-0.014
0.284
0.305
5
-0.044
-0.043
-0.048
-0.707
5
0.536
0.029
-0.082
0.102
-0.182
4
0.037
0.644
-0.681
-0.065
0.056
0.122
6
-0.039
0.122
-0.107
0.112
-0.148
-0.153
-0.368
4
7
TABLE 2S: Microwave Spectrum of the First Excited Torsional State of the
ag+a Conformer of HO(CH2)3C≡CH
Total number of transitions used in the least-squares fit:
Transition
6
6
6
8
8
9
9
9
10
10
10
11
11
11
11
11
11
12
12
12
12
13
13
13
13
13
13
13
14
14
14
14
19
19
19
19
20
20
20
20
20
20
20
20
20
20
20
0
1
2
1
2
1
2
2
1
1
2
0
1
1
2
3
3
1
1
3
3
1
1
2
3
3
4
4
1
2
3
3
11
11
12
12
2
3
9
9
10
10
11
11
12
12
13
6
5
5
8
6
8
8
7
10
9
9
11
11
10
10
9
8
12
11
10
9
13
12
12
11
10
10
9
13
13
12
11
9
8
8
7
18
17
12
11
11
10
10
9
9
8
8
7
7
7
9
9
10
10
10
11
11
11
12
12
12
12
12
12
13
13
13
13
14
14
14
14
14
14
14
15
15
15
15
20
20
20
20
21
21
21
21
21
21
21
21
21
21
21
0
1
2
1
2
1
2
2
1
1
2
0
1
1
2
3
3
1
1
3
3
1
1
2
3
3
4
4
1
2
3
3
11
11
12
12
2
3
9
9
10
10
11
11
12
12
13
obs. frequency
7
6
6
9
7
9
9
8
11
10
10
12
12
11
11
10
9
13
12
11
10
14
13
13
12
11
11
10
14
14
13
12
10
9
9
8
19
18
13
12
12
11
11
10
10
9
9
20625.630
20890.830
20642.370
26211.320
26578.990
29835.920
29483.570
29540.750
32029.530
32815.450
32429.620
35291.870
34937.390
35794.060
35374.660
35403.000
35405.320
37844.360
38771.410
38354.920
38358.000
40750.060
41747.370
41262.850
41307.170
41311.490
41300.980
41300.980
44721.620
44205.340
44259.350
44265.930
59005.640
59005.640
59009.220
59009.220
62322.650
62014.050
61949.470
61949.470
61951.950
61951.950
61955.200
61955.200
61959.040
61959.040
61963.290
obs.- weight
calc.
0.208
-0.019
-0.079
0.018
0.189
0.163
-0.156
-0.070
-0.043
-0.043
0.005
0.257
0.016
-0.018
-0.135
-0.187
0.020
0.157
0.027
-0.100
-0.187
0.055
0.099
0.073
0.022
-0.260
-0.043
-0.095
0.020
-0.112
-0.212
-0.144
0.249
0.249
0.140
0.140
-0.030
0.259
-0.025
-0.025
0.004
0.004
0.071
0.071
0.104
0.104
-0.007
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
t
1.7
-0.2
-0.6
0.2
1.7
1.9
-1.3
-0.7
-0.7
-0.6
0.0
3.0
0.4
-0.3
-1.2
-1.6
0.2
9.9
0.6
-0.9
-1.6
9.9
9.9
0.6
0.2
-2.3
-0.4
-0.8
9.9
-1.0
-1.8
-1.3
2.1
2.1
1.3
1.3
9.9
2.8
-0.2
-0.2
0.0
0.0
0.6
0.6
0.9
0.9
-0.1
66
distortion corrections
total
fixed
-0.370
-0.357
-0.112
-0.636
-0.484
-1.095
-0.715
-0.754
-1.230
-1.469
-1.037
-1.837
-1.626
-1.917
-1.430
-0.894
-0.898
-2.095
-2.447
-1.328
-1.333
-2.643
-3.064
-2.456
-1.848
-1.856
-0.926
-0.927
-3.775
-3.101
-2.461
-2.474
13.874
13.874
18.186
18.186
-9.995
-8.568
5.746
5.746
9.487
9.487
13.620
13.620
18.147
18.147
23.068
9.8E-3
-0.042
5.5E-3
0.089
-0.011
-0.080
0.019
-0.017
0.143
-0.096
0.026
0.072
0.178
-0.114
0.036
9.7E-3
6.7E-3
0.219
-0.133
0.013
7.8E-3
0.267
-0.155
0.061
0.016
8.4E-3
0.015
0.015
-0.177
0.077
0.019
8.3E-3
9.2E-4
9.2E-4
-0.014
-0.014
-0.410
-0.035
0.035
0.035
0.023
0.023
9.2E-3
9.2E-3
-6.0E-3
-6.0E-3
-0.023
8
20
21
21
21
21
21
21
22
22
22
22
22
22
22
22
22
22
22
22
13
2
3
10
10
13
13
3
3
4
4
11
11
12
12
13
13
14
14
7
19
19
12
11
9
8
20
19
19
18
12
11
11
10
10
9
9
8
21
22
22
22
22
22
22
23
23
23
23
23
23
23
23
23
23
23
23
13
2
3
10
10
13
13
3
3
4
4
11
11
12
12
13
13
14
14
8
20
20
13
12
10
9
21
20
20
19
13
12
12
11
11
10
10
9
rms deviation:
61963.290
65319.700
64932.520
64901.500
64901.500
64913.200
64913.200
67886.340
67941.200
67871.940
67873.630
67854.370
67854.370
67858.370
67858.370
67862.850
67862.850
67868.180
67868.180
-0.007
0.056
-0.023
-0.052
-0.052
-0.016
-0.016
0.110
0.254
-0.192
-0.237
0.001
0.001
-0.011
-0.011
-0.185
-0.185
-0.093
-0.093
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-0.1
9.9
-0.4
-0.5
-0.5
-0.2
-0.2
9.9
23.2
9.9
9.9
0.0
0.0
-0.1
-0.1
-1.9
-1.9
-1.2
-1.2
23.068
-11.598
-9.917
8.896
8.896
23.125
23.125
-11.514
-11.691
-10.010
-10.019
12.689
12.689
17.647
17.647
23.036
23.036
28.856
28.856
-0.023
-0.493
0.056
0.033
0.033
-0.015
-0.015
0.063
-0.082
0.053
0.046
0.029
0.029
0.013
0.013
-5.3E-3
-5.3E-3
-0.025
-0.025
2.6123
Rotational constants (MHz) and kappa:
12511.7
1510.4585
+4.0
0.0034
1438.8658
0.0036
-0.987069
0.000004
Inertial constants and defect (u Å**2):
40.3924
334.58654
+0.013
0.00075
351.23434
0.00087
-23.74
0.01
0.01463
fixed
1.928
fixed
Quartic distortion constants:
0.27756
-4.702
+0.0024
0.009
126
fixed
Significant Digits and Correlation Matrix:
6
0.313
8
-0.536
-0.632
8
-0.480
0.363
0.373
5
0.447
-0.178
-0.082
-0.692
4
9
TABLE 3S: Microwave Spectrum of the Second Excited State of the Torional
Vibration of the ag+a Conformer of HO(CH2)3C≡CH
Total number of transitions used in the least-squares fit:
Transition
9
9
9
9
9
9
10
10
10
10
10
11
11
11
11
11
11
12
12
12
12
12
12
12
12
12
12
13
13
13
13
13
13
14
14
16
16
16
16
16
16
16
16
18
18
20
20
1
1
2
2
5
5
2
4
4
6
6
0
1
2
2
2
3
1
2
3
3
4
4
5
5
6
6
3
3
5
5
6
6
4
4
3
3
4
4
5
5
7
7
5
5
5
5
9
8
8
7
5
4
8
7
6
5
4
11
10
10
9
9
9
12
11
10
9
9
8
8
7
7
6
11
10
9
8
8
7
11
10
14
13
13
12
12
11
10
9
14
13
16
15
10
10
10
10
10
10
11
11
11
11
11
12
12
12
12
12
12
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
15
15
17
17
17
17
17
17
17
17
19
19
21
21
1
1
2
2
5
5
2
4
4
6
6
0
1
2
2
2
3
1
2
3
3
4
4
5
5
6
6
3
3
5
5
6
6
4
4
3
3
4
4
5
5
7
7
5
5
5
5
obs. frequency
10
9
9
8
6
5
9
8
7
6
5
12
11
11
10
10
10
13
12
11
10
10
9
9
8
8
7
12
11
10
9
9
8
12
11
15
14
14
13
13
12
11
10
15
14
17
16
29172.080
29879.490
29531.450
29588.710
29543.620
29543.620
32558.140
32500.140
32500.140
32497.840
32497.840
35348.360
35846.840
35431.790
35530.700
35530.690
35460.150
37911.520
38380.970
38416.740
38419.820
38411.050
38411.050
38408.430
38408.430
38406.850
38406.850
41373.650
41378.080
41363.260
41363.260
41361.420
41361.420
44322.990
44322.990
50245.900
50258.420
50235.860
50235.860
50229.280
50229.280
50224.380
50224.380
56140.570
56140.570
62052.460
62052.460
obs.- weight
calc.
-0.284
-0.094
0.212
0.069
-0.166
-0.166
-0.081
0.024
0.014
-0.047
-0.047
-0.181
0.148
-0.067
-0.013
-0.023
0.127
0.285
-0.080
0.096
-0.061
0.000
-0.031
0.185
0.185
-0.188
-0.188
0.080
-0.194
-0.023
-0.023
-0.274
-0.274
0.108
0.020
-0.169
-0.117
0.120
-0.094
0.106
0.104
-0.168
-0.168
0.065
0.060
-0.047
-0.060
0.050
0.050
0.050
0.050
0.10
0.10
0.050
0.050
0.050
0.10
0.10
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.10
0.10
0.050
0.050
0.050
0.050
0.10
0.10
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.10
0.10
0.050
0.050
0.050
0.050
t
9.9
9.9
2.0
0.8
-0.7
-0.7
-1.4
0.2
0.1
-0.2
-0.2
9.9
9.9
-0.7
9.9
9.9
1.2
9.9
-0.9
0.9
-0.6
0.0
-0.3
2.0
2.0
-0.9
-0.9
0.8
-1.9
-0.2
-0.2
-1.3
-1.3
1.0
0.2
-1.9
-1.5
1.1
-0.9
1.1
1.0
-1.2
-1.2
0.7
0.6
-0.7
-0.9
49
distortion corrections
total
fixed
-0.819
-1.012
-0.814
-0.851
-0.133
-0.133
-1.167
-0.694
-0.694
0.032
0.032
-1.593
-1.742
-1.473
-1.550
-1.550
-1.301
-1.859
-1.902
-1.721
-1.726
-1.419
-1.419
-1.032
-1.032
-0.559
-0.559
-2.217
-2.225
-1.473
-1.473
-0.964
-0.964
-2.444
-2.444
-4.212
-4.237
-3.816
-3.816
-3.305
-3.305
-1.955
-1.955
-5.007
-5.007
-7.148
-7.149
0.114
-0.079
0.019
-0.017
1.3E-3
1.3E-3
-0.026
6.0E-3
6.0E-3
1.5E-5
1.5E-5
0.073
-0.113
0.036
-0.037
-0.037
9.9E-3
0.220
0.048
0.013
7.8E-3
0.012
0.012
9.8E-3
9.8E-3
6.0E-3
6.0E-3
0.016
8.4E-3
0.014
0.014
9.9E-3
9.9E-3
0.019
0.019
0.028
4.1E-3
0.028
0.027
0.029
0.029
0.020
0.020
0.041
0.041
0.055
0.055
10
22
22
5 18 23
5 17 23
5 19
5 18
rms deviation:
67965.280
67965.280
0.031 0.050
0.001 0.050
9.9
9.9
-9.777
-9.777
0.070
0.070
2.4032
Rotational constants (MHz) and kappa:
12220
1512.4586
+8
0.0055
1441.6317
0.0055
-0.986857
0.000009
Inertial constants and defect (u Å**2):
41.358
334.14407
+0.026
0.0012
350.56047
0.0013
-24.94
0.03
0.01463
fixed
1.928
fixed
Quartic distortion constants:
0.24157
-1.66
+0.0029
0.08
126
fixed
Significant Digits and Correlation Matrix:
5
0.433
8
-0.386
-0.846
8
-0.115
0.129
0.166
5
0.026
0.108
0.060
-0.551
3
11
TABLE 4S: Microwave Spectrum of the First Excited State of the Lowest
Bending Vibrational State of the ag+a Conformer of HO(CH2)3C≡CH
Total number of transitions used in the least-squares fit:
Transition
obs. frequency
9 2 7 10 2 8
10 0 10 11 0 11
10 1 10 11 1 11
10 2 8 11 2 9
11 0 11 12 0 12
11 2 9 12 2 10
11 3 9 12 3 10
12 1 12 13 1 13
12 1 11 13 1 12
12 3 10 13 3 11
12 3 9 13 3 10
14 4 11 15 4 12
14 4 10 15 4 11
19 5 15 20 5 16
19 5 14 20 5 15
19 6 14 20 6 15
19 6 13 20 6 14
19 7 13 20 7 14
19 7 12 20 7 13
19 8 12 20 8 13
19 8 11 20 8 12
20 5 16 21 5 17
20 5 15 21 5 16
21 5 17 22 5 18
21 5 16 22 5 17
21 11 11 22 11 12
21 11 10 22 11 11
22 5 18 23 5 19
22 5 17 23 5 18
rms deviation:
29444.100
32255.230
31907.510
32399.170
35170.880
35357.740
35286.220
37699.800
38659.300
38228.390
38231.330
44106.600
44106.600
58809.390
58809.390
58805.540
58805.540
58805.540
58805.540
58806.940
58806.940
61750.910
61750.910
64692.750
64692.750
64698.700
64698.700
67634.750
67634.750
obs.- weight
calc.
-0.063
0.013
-0.011
-0.345
-0.381
-0.106
0.018
0.043
0.029
0.035
-0.252
0.174
0.089
0.180
0.172
-0.257
-0.257
0.091
0.091
0.001
0.001
0.015
0.002
-0.009
-0.028
-0.050
-0.050
-0.059
-0.088
0.10
0.10
0.10
0.10
0.10
0.10
0.050
0.10
0.10
0.050
0.050
0.050
0.050
0.050
0.050
0.10
0.10
0.10
0.10
0.10
0.10
0.050
0.050
0.050
0.050
0.10
0.10
0.050
0.050
t
-0.4
9.9
9.9
-2.6
9.9
-3.6
0.3
9.9
9.9
0.6
-4.6
2.5
1.3
2.0
1.9
-1.2
-1.2
0.5
0.5
0.0
0.0
0.2
0.0
-0.1
-0.4
9.9
9.9
9.9
9.9
29
distortion corrections
total
fixed
-0.573
-1.361
-1.134
-0.886
-1.760
-1.273
-0.446
-1.954
-2.306
-0.828
-0.833
-0.496
-0.496
-2.060
-2.060
0.774
0.774
4.118
4.118
7.974
7.974
-3.079
-3.079
-4.233
-4.233
22.925
22.925
-5.527
-5.528
-0.017
0.051
0.143
-0.025
0.072
-0.036
9.6E-3
0.219
-0.134
0.012
7.7E-3
0.019
0.019
0.047
0.047
0.047
0.047
0.042
0.042
0.035
0.035
0.054
0.054
0.061
0.061
0.019
0.019
0.069
0.069
2.1845
Rotational constants (MHz) and kappa:
12980
1506.7973
+15
0.011
1432.7128
0.010
-0.987168
0.000016
Inertial constants and defect (u Å**2):
38.937
335.39951
+0.046
0.0024
352.74275
0.0025
-21.59
0.05
0.01463
fixed
1.928
fixed
Quartic distortion constants:
0.26681
-6.437
+0.0033
0.035
126
fixed
12
Significant Digits and Correlation Matrix:
5
0.460
8
-0.433
-0.890
8
-0.173
0.250
0.144
5
0.146
0.025
-0.017
-0.400
4
13
TABLE 5S: Microwave Spectrum of the Ground Vibrational State of the ag+a
Conformer of DO(CH2)3C≡CH
Total number of transitions used in the least-squares fit:
Transition
14
14
15
15
15
15
15
15
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
19
19
19
19
19
22
22
1
2
1
1
2
2
4
4
0
1
1
2
2
4
4
1
1
2
2
3
3
4
4
5
5
1
2
2
3
3
5
5
1
5
5
6
6
5
5
13
12
15
14
14
13
12
11
16
16
15
15
14
13
12
17
16
16
15
15
14
14
13
13
12
17
17
16
16
15
14
13
19
15
14
14
13
18
17
15
15
16
16
16
16
16
16
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
20
20
20
20
20
23
23
1
2
1
1
2
2
4
4
0
1
1
2
2
4
4
1
1
2
2
3
3
4
4
5
5
1
2
2
3
3
5
5
1
5
5
6
6
5
5
rms deviation:
obs. frequency
14
13
16
15
15
14
13
12
17
17
16
16
15
14
13
18
17
17
16
16
15
15
14
14
13
18
18
17
17
16
15
14
20
16
15
15
14
19
18
43335.670
43009.840
45097.290
46216.180
45677.110
45897.430
45731.320
45731.320
48307.750
47908.840
49095.280
48525.770
48788.070
48591.230
48591.230
50718.870
51971.890
51374.050
51681.620
51461.690
51477.090
51451.350
51451.350
51444.570
51444.570
54846.650
54220.630
54578.180
54323.140
54343.240
54303.550
54303.550
56335.830
57162.550
57162.550
57158.220
57158.220
65740.840
65740.840
obs.- weight
calc.
-0.082
0.012
-0.015
-0.151
0.176
0.141
-0.123
-0.247
0.248
0.129
0.161
-0.202
0.144
0.075
-0.116
-0.103
-0.067
0.080
-0.030
-0.078
-0.036
0.218
-0.068
0.130
0.127
-0.028
-0.239
-0.125
0.057
0.047
0.161
0.157
-0.147
0.062
0.055
-0.227
-0.227
0.080
0.054
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
t
9.9
9.9
9.9
9.9
2.4
9.9
9.9
9.9
9.9
9.9
9.9
-1.9
9.9
0.9
-1.4
9.9
9.9
0.9
9.9
-0.5
-0.3
1.6
-0.5
9.9
9.9
9.9
9.9
9.9
0.5
0.6
9.9
9.9
9.9
9.9
9.9
9.9
9.9
9.9
9.9
39
distortion corrections
total
fixed
-3.509
-3.077
-3.677
-4.262
-3.569
-3.821
-2.051
-2.052
-4.715
-4.432
-5.112
-4.348
-4.673
-2.753
-2.753
-5.281
-6.066
-5.228
-5.638
-4.609
-4.645
-3.559
-3.560
-2.207
-2.207
-7.129
-6.214
-6.724
-5.584
-5.634
-3.047
-3.047
-7.285
-4.004
-4.004
-2.172
-2.172
-7.638
-7.638
-0.179
-0.096
0.385
-0.202
0.095
-0.127
0.023
0.022
0.285
0.457
-0.226
0.118
-0.166
0.027
0.026
0.539
-0.251
0.146
-0.212
0.031
-1.7E-4
0.031
0.030
0.034
0.034
-0.274
0.177
-0.268
0.036
-7.5E-3
0.040
0.040
0.736
0.047
0.047
0.046
0.046
0.068
0.068
2.9257
Rotational constants (MHz) and kappa:
12521.0
1463.9219
+3.3
0.0041
1393.4126
0.0046
-0.987327
0.000003
14
Inertial constants and defect (u Å**2):
40.3626
345.22271
+0.011
0.00097
Quartic distortion constants:
0.25645
-4.16
+0.0054
0.07
362.69161
0.0012
-22.89
0.01
0.01463
fixed
1.928
fixed
126
fixed
Significant Digits and Correlation Matrix:
6
0.319
8
-0.310
0.173
8
0.004
0.707
0.755
5
-0.127
-0.264
-0.274
-0.561
3
15
TABLE 6S: Microwave Spectrum of the Ground Vibrational State of the ag+g+
Conformer of HO(CH2)3C≡CH
Total number of transitions used in the least-squares fit: 431
Transition
0
0
0
1
1
1
1
1
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
4
4
4
4
5
5
5
5
5
5
5
6
6
7
7
8
8
8
8
8
8
9
9
0
0
0
0
0
0
1
1
1
1
0
0
1
1
2
2
0
1
1
1
0
1
2
2
4
4
4
4
0
1
1
4
4
4
4
0
1
3
3
5
5
6
6
2
3
2
5
0
0
0
1
1
1
1
0
1
1
2
2
2
1
1
0
3
3
3
2
3
3
2
1
1
1
0
0
5
5
4
2
2
1
1
6
5
5
4
4
3
3
2
6
6
8
5
1
1
1
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
5
5
5
5
6
6
6
6
6
6
6
7
7
8
8
8
8
8
8
9
9
9
9
0
1
1
0
1
1
0
1
2
2
0
1
1
1
2
2
1
2
2
2
0
1
2
2
5
5
5
5
1
2
2
5
5
5
5
1
2
4
4
6
6
7
7
1
4
3
6
obs. frequency
1
0
1
2
1
2
2
1
1
0
3
3
3
2
2
1
3
2
1
2
4
4
3
2
1
1
0
0
5
5
4
2
2
1
1
6
5
5
4
2
3
1
2
8
6
6
3
3968.212
8552.409
8354.764
7929.827
12718.268
12125.377
3543.275
8134.073
13159.084
13165.611
11878.302
15799.640
11604.092
12196.745
11904.917
11930.973
3921.339
14052.801
14085.383
12867.256
15807.340
15464.580
15867.824
15932.628
60192.520
60192.500
60192.520
60192.500
30489.460
38741.750
36228.410
64164.690
64164.680
64164.690
64164.680
35273.760
39952.690
63143.360
63116.600
49281.670
49281.670
58230.440
58230.440
25017.060
67112.220
23106.530
49275.760
obs.- weight
calc.
0.000
0.004
-0.002
0.001
0.007
-0.003
0.003
0.005
-0.006
-0.006
0.001
-0.009
-0.004
0.009
0.003
0.005
-0.010
0.013
0.013
-0.011
-0.002
-0.006
0.001
0.003
-0.013
-0.033
-0.011
-0.031
0.164
-0.057
0.002
-0.051
-0.061
-0.031
-0.041
0.095
0.160
-0.133
0.003
-0.038
-0.028
0.042
0.042
-0.001
0.036
-0.041
-0.144
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.0020
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
t
0.0
1.1
-0.6
0.3
2.1
-0.8
1.0
1.4
-2.4
-2.6
0.2
-3.1
-1.0
2.6
0.9
1.5
-2.7
7.5
9.4
-4.9
-0.6
-1.9
0.4
0.9
-0.1
-0.3
-0.1
-0.3
1.6
-0.6
0.0
-0.5
-0.6
-0.3
-0.4
1.0
1.6
-1.3
0.0
-0.4
-0.3
0.4
0.4
-0.0
0.4
-0.4
-1.4
distortion corrections
total
higher fixed
-0.012
-0.051
-0.024
-0.090
-0.084
0.031
-0.077
-0.044
-0.612
-0.616
-0.294
0.061
-0.060
-0.280
0.244
0.222
0.354
-0.423
-0.449
-0.089
-0.670
-0.311
0.011
-0.066
-18.228
-18.228
-18.228
-18.228
-3.185
-1.135
-0.310
-16.067
-16.067
-16.067
-16.067
-5.566
-0.973
-3.733
-3.632
-30.222
-30.222
-58.261
-58.261
-13.337
-2.994
3.077
-25.627
1.7E-7
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0.058
0.058
-0.037
-0.037
-0.139
-0.097
-0.032
-0.025
0.034
-0.001
-0.059
-0.059
0.053
0.192
0.018
-0.041
0.054
0.054
0.063
-0.058
-0.033
-0.027
-0.039
0.072
-0.020
-0.021
0.089
0.029
0.013
0.087
0.081
0.117
0.008
-0.027
-0.009
-0.020
0.071
0.024
0.099
0.106
0.106
0.077
-0.231
-0.119
0.034
0.127
0.127
0.054
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-3.1
-0.6
-0.7
0.3
0.3
-1.1
1.9
-2.0
1.2
0.6
0.6
-0.4
-0.4
-1.5
-1.2
-0.3
-0.3
0.4
-0.0
-0.6
-0.6
0.6
2.1
0.2
-0.5
0.6
0.6
0.8
-0.9
-0.4
-0.3
-0.4
0.8
-0.2
-0.2
1.0
0.3
0.2
1.0
0.9
1.3
0.1
-0.3
-0.1
-0.2
0.8
0.3
1.1
1.1
1.1
0.9
-2.7
-1.4
0.4
1.4
1.4
0.6
-977.226
-879.641
-879.645
-472.653
-472.653
-810.432
1682.945
711.840
744.883
-731.604
-731.604
-574.205
-574.205
-1060.613
-1419.141
592.322
541.060
-1085.092
-1085.106
-680.439
-680.439
554.635
1002.090
-1195.752
-1195.775
-791.480
-791.480
-1576.728
-2191.444
1997.509
-291.469
555.963
1170.904
-1062.658
-1062.658
2055.787
-52.834
-535.389
-1316.815
-1316.819
-362.162
-839.544
2554.465
-1443.185
-1443.191
-714.150
2808.405
1885.633
-1286.349
-1286.349
-1103.063
3049.255
334.551
2200.037
-1042.636
-1042.636
-810.037
16.164
15.672
15.673
12.843
12.843
15.265
-25.624
-9.068
-9.803
16.453
16.453
15.188
15.188
20.419
28.373
-7.326
-6.141
20.489
20.490
17.763
17.763
-6.336
-14.984
23.288
23.289
20.586
20.586
32.425
46.487
-35.522
10.442
-6.276
-18.664
24.840
24.840
-38.381
4.813
16.213
29.048
29.048
11.608
23.753
-49.261
32.736
32.736
19.930
-56.902
-36.095
34.761
34.761
29.796
-64.808
-0.342
-44.567
35.616
35.616
32.822
22
46
47
47
47
47
48
48
48
48
48
48
48
48
48
48
48
49
49
49
49
49
49
50
50
50
50
50
50
50
51
51
51
51
51
53
53
54
56
57
58
59
60
18
5
7
18
18
5
6
6
15
15
16
16
18
18
19
19
6
8
16
16
19
19
6
7
8
16
16
19
19
6
6
8
17
17
18
18
7
7
7
7
7
7
28
42
40
30
29
43
42
42
34
33
33
32
31
30
30
29
43
41
34
33
31
30
44
44
42
35
34
32
31
45
45
43
35
34
36
35
47
49
50
51
52
53
47
47
47
48
48
48
48
48
49
49
49
49
49
49
49
49
49
49
50
50
50
50
50
50
50
51
51
51
51
51
51
51
52
52
54
54
54
56
57
58
59
60
17
6
8
17
17
6
7
7
14
14
15
15
17
17
18
18
7
9
15
15
18
18
7
8
9
15
15
18
18
7
7
9
16
16
17
17
8
8
8
8
8
8
rms deviation:
30
41
40
32
31
42
42
41
36
35
35
34
33
32
32
31
43
41
36
35
33
32
44
42
42
37
36
34
33
45
44
43
37
36
38
37
47
49
50
51
52
53
29660.670
37608.900
54992.480
33553.430
33553.430
39452.020
28463.450
38889.620
64401.520
64401.520
55334.770
55334.770
37444.430
37444.430
28599.250
28599.250
25843.030
69696.840
59256.220
59256.220
32477.030
32477.030
23263.020
66921.740
68748.820
63177.990
63177.990
36352.640
36352.640
20755.270
38506.070
67652.670
58063.040
58063.040
56878.130
56878.130
38258.510
32539.340
29676.170
26854.790
24106.850
21462.910
0.054
0.220
0.125
0.172
0.172
0.044
-0.178
-0.134
-0.147
-0.147
0.210
0.210
0.064
0.064
-0.179
-0.179
-0.207
0.086
0.000
0.000
-0.028
-0.028
-0.210
-0.203
-0.022
-0.024
-0.024
-0.018
-0.018
-0.127
0.123
0.039
-0.005
-0.005
-0.119
-0.119
-0.171
-0.170
-0.084
0.143
0.142
0.245
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.6
2.6
1.5
1.9
1.9
0.6
-2.1
-1.7
-1.8
-1.8
2.3
2.3
0.7
0.7
-2.9
-2.9
-2.5
1.4
0.0
0.0
-0.4
-0.4
-2.5
9.9
-0.4
-0.3
-0.3
-0.2
-0.2
-1.5
9.9
1.2
-0.1
-0.1
-2.0
-2.0
-2.3
-2.4
-1.3
2.7
6.8
9.9
-810.037 32.822
-1520.603 41.146
2550.764 -54.547
-955.237 37.745
-955.237 37.745
-1955.862 53.829
3463.932 -80.665
1107.763 -20.472
-1714.726 49.077
-1714.727 49.077
-1538.131 47.635
-1538.131 47.635
-1105.898 43.063
-1105.898 43.063
-844.613 39.507
-844.613 39.507
3623.780 -88.161
1854.078 -39.948
-1692.691 53.257
-1692.691 53.257
-1002.135 45.348
-1002.135 45.348
3742.888 -95.018
-619.110 28.216
2142.333 -48.867
-1853.169 59.340
-1853.169 59.340
-1165.292 51.635
-1165.292 51.635
3815.181-100.951
-49.971 10.086
2481.575 -59.845
-1819.279 64.086
-1819.279 64.086
-1945.113 76.542
-1945.113 76.542
5393.294-159.203
6028.272-192.620
6265.047-207.957
6435.650-221.707
6532.153-233.344
6548.560-242.367
1.9981
Rotational constants (MHz) and kappa:
6469.51164
2082.944269
1885.279048 -0.91376301
+0.00056
0.00022
0.00021
0.00000012
Inertial constants and defect (u Å**2):
78.1170364
242.6272675
268.0659274
+0.0000068
0.000026
0.000030
-52.678377
0.000037
23
Quartic distortion constants:
2.917449
-23.28004
+0.00035
0.0031
72.5809
0.0091
0.72995735
0.00013
5.20760
0.017
Sextic distortion constants:
0.0211613
0
-0.773103
+0.00020
fixed
0.018
2.1353
0.053
0.00820715
0.000055
0.087300
0.0078
+-
3.0887
0.052
Significant Digits and Correlation Matrix:
9
0.113
0.225
-0.154
-0.333
0.683
-0.323
8
0.291
10
0.153
0.171
10
0.334
0.312
0.197
7
0.232
-0.063
0.118
-0.080
7
0.352
0.067
-0.039
0.511
-0.533
6
-0.031
0.119
-0.156
0.461
-0.659
0.299
-0.832
6
0.229
0.218
-0.009
0.726
0.021
0.292
-0.166
0.357
6
0.226
0.073
0.013
0.339
0.426
0.010
0.249
-0.159
0.799
6
-0.099
-0.089
0.020
-0.213
-0.340
0.131
-0.209
0.100
-0.759
-0.960
5
0.041
-0.031
0.074
-0.394
0.662
-0.323
0.799
-0.894
-0.460
0.028
0.067
6
0.009
0.177
-0.201
0.450
-0.526
0.230
-0.655
0.919
0.489
-0.021
-0.060
-0.936
5
-0.045
0.173
-0.178
0.194
-0.646
0.432
-0.353
0.480
0.532
0.267
-0.385
-0.715
0.593
5
24
TABLE 7S: Microwave Spectrum of the Ground Vibrational State of the ag+g+
Conformer of DO(CH2)3C≡CH
Total number of transitions used in the least-squares fit:
Transition
4
4
5
5
5
5
6
6
6
6
7
7
10
10
11
11
12
12
12
12
13
13
13
13
14
14
14
14
15
15
15
15
15
16
16
16
17
17
17
18
18
19
19
19
19
20
20
4
4
4
4
5
5
3
3
5
5
5
5
6
6
6
6
6
6
7
7
6
6
7
7
6
6
7
7
5
6
6
7
7
5
7
7
5
7
7
7
7
6
6
7
7
6
6
1
0
2
1
1
0
4
3
2
1
3
2
5
4
6
5
7
6
6
5
8
7
7
6
9
8
8
7
10
10
9
9
8
12
10
9
13
11
10
12
11
14
13
13
12
15
14
5
5
6
6
6
6
7
7
7
7
8
8
10
10
11
11
12
12
12
12
13
13
13
13
14
14
14
14
15
15
15
15
15
16
16
16
17
17
17
18
18
19
19
19
19
20
20
5
5
5
5
6
6
4
4
6
6
6
6
7
7
7
7
7
7
8
8
7
7
8
8
7
7
8
8
6
7
7
8
8
6
8
8
6
8
8
8
8
7
7
8
8
7
7
obs. frequency
1
0
2
1
1
0
4
3
2
1
3
2
3
4
4
5
5
6
4
5
6
7
5
6
7
8
6
7
10
8
9
7
8
10
8
9
11
9
10
10
11
12
13
11
12
13
14
58502.640
58502.640
62372.120
62372.120
71062.910
71062.910
57541.200
57529.040
74933.470
74933.470
78803.650
78803.650
56526.950
56526.950
56521.570
56521.570
56513.160
56513.160
65206.350
65206.350
56501.270
56501.270
65202.590
65202.590
56484.950
56484.950
65196.470
65196.470
47681.820
56463.700
56463.700
65187.370
65187.370
47638.460
65174.740
65174.740
47577.530
65158.340
65158.340
65137.250
65137.250
56312.620
56309.270
65111.150
65111.150
56253.400
56247.770
obs.- weight
calc.
0.030
0.033
-0.042
-0.019
0.045
0.045
0.266
0.093
-0.103
-0.102
-0.099
-0.096
-0.024
-0.022
0.022
0.026
-0.025
-0.013
0.004
0.004
0.024
0.056
0.007
0.007
-0.091
-0.011
0.077
0.078
-0.028
-0.126
0.061
0.069
0.072
-0.041
-0.056
-0.049
-0.006
0.006
0.024
-0.082
-0.041
0.181
0.072
-0.020
0.067
-0.205
0.137
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
t
0.4
0.4
-0.5
-0.2
0.5
0.5
3.5
1.2
-1.3
-1.3
-1.5
-1.5
-0.3
-0.3
0.3
0.3
-0.3
-0.2
0.1
0.1
0.3
0.7
0.1
0.1
-1.1
-0.1
0.9
0.9
-0.4
-1.4
0.7
0.8
0.8
-0.5
-0.6
-0.5
-0.1
0.1
0.3
-0.9
-0.5
2.0
0.8
-0.2
0.8
-2.4
1.7
62
distortion corrections
total
fixed
-17.236
-17.236
-15.167
-15.167
-31.657
-31.657
-4.473
-4.439
-28.577
-28.577
-25.495
-25.495
-44.001
-44.001
-37.545
-37.545
-30.471
-30.470
-64.200
-64.200
-22.763
-22.762
-55.389
-55.389
-14.403
-14.401
-45.863
-45.863
14.591
-5.367
-5.361
-35.605
-35.605
22.957
-24.598
-24.598
32.197
-12.819
-12.818
-0.239
-0.237
38.202
38.346
13.173
13.178
51.165
51.456
-1.470
-1.470
-2.561
-2.561
-2.539
-2.539
-4.059
-4.046
-4.064
-4.064
-6.078
-6.078
-0.168
-0.168
-0.268
-0.268
-0.377
-0.376
-0.314
-0.314
-0.493
-0.493
-0.451
-0.451
-0.618
-0.618
-0.598
-0.598
-0.669
-0.752
-0.750
-0.754
-0.754
-0.830
-0.921
-0.921
-0.969
-1.097
-1.097
-1.283
-1.282
-1.362
-1.336
-1.477
-1.476
-1.535
-1.488
25
20
20
21
21
22
23
23
24
24
25
25
26
26
27
27
7
7
6
6
6
7
7
7
7
7
7
7
7
7
7
14
13
16
15
17
17
16
18
17
19
18
20
19
21
20
20
20
21
21
22
23
23
24
24
25
25
26
26
27
27
8
8
7
7
7
8
8
8
8
8
8
8
8
8
8
12
13
14
15
15
15
16
16
17
17
18
18
19
19
20
rms deviation:
65079.040
65079.040
56184.600
56173.990
56104.820
64941.590
64939.700
64878.950
64876.520
64806.770
64802.850
64724.620
64717.590
64630.910
64619.390
-0.155
0.025
-0.051
-0.010
-0.005
0.287
-0.333
0.110
-0.027
-0.053
0.057
0.153
0.035
-0.110
-0.040
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
0.050
-1.9
0.3
-0.7
-0.2
-0.1
3.6
-4.1
1.3
-0.3
-0.6
0.7
2.2
0.5
9.9
9.9
27.458
27.468
65.058
65.622
79.929
76.030
76.126
94.327
94.512
113.793
114.144
134.507
135.151
156.547
157.702
-1.680
-1.678
-1.718
-1.633
-1.914
-2.337
-2.321
-2.570
-2.541
-2.810
-2.760
-3.058
-2.972
-3.315
-3.170
2.0397
Rotational constants (MHz) and kappa:
6287.3293
2032.9223
+0.0075
0.022
1832.632
0.030
-0.91008
0.00002
Inertial constants and defect (uÅ**2):
80.380564
248.59735
+0.000095
0.0026
275.7668
0.0045
-53.2111
0.0072
0.66389
0.011
5.208
fixed
Quartic distortion constants:
2.91745
-22.6023
+fixed
0.033
69.061
0.14
Significant Digits and Correlation Matrix:
8
0.719
8
-0.780
-0.963
7
-0.624
-0.815
0.794
6
0.916
0.798
-0.878
-0.835
5
0.563
0.705
-0.736
-0.209
0.478
5
26