Table S2. Calculated vibrational wavenumbers (cm-1) for the S0, S1 and D0+ states of 79BrBzd5 and 81BrBz-d5. In the main text, the mode labels will have a postsuperscript (d ) to denote
the -d5 isotopologue.
BrBz-d5
Mode
Label
79
S0 state
81
Br
Br
Calculateda
S1 stateb
79
81
Br
Br
a1
M1
M2
M3
M4
M5
M6
M7
M8
M9
M10
M11
2304
2291
2269
1530
1328
995
853
815
948
633
298
2303
2291
2269
1530
1328
995
853
815
948
633
296
2320
2301
2271
1394
1239
965
833
787
917
614
289
M12
M13
M14
783
642
348
783
642
348
511
412
-c
M15
M16
M17
M18
M19
M20
816
742
607
538
401
152
816
742
607
538
401
152
711
581
449
393
297
112
Mode
Label
79
D0+ state
81
Br
Br
2320
2301
2271
1394
1239
964
833
787
917
614
288
M1+
M2+
M3+
M4+
M5+
M6+
M7+
M8+
M9+
M10+
M11+
2316
2299
2289
1532
1251
1016
854
801
933
639
315
2316
2299
2289
1532
1251
1016
854
801
933
638
314
511
412
-c
M12+
M13+
M14+
802
616
301
802
616
301
711
582
449
393
297
112
M15+
M16+
M17+
M18+
M19+
M20+
840
765
637
328
472
122
840
765
637
328
472
121
2310
2285
1316
1199
996
1401
816
775
491
228
M21+
M22+
M23+
M24+
M25+
M26+
M27+
M28+
M29+
M30+
2312
2294
1244
1381
1019
1313
827
823
517
232
2312
2294
1244
1381
1019
1313
827
823
517
231
a2
b1
b2
2299
2299
2310
M21
2278
2278
2285
M22
1538
1538
1316
M23
1304
1304
1199
M24
1017
1017
996
M25
1271
1272
1401
M26
831
831
816
M27
809
809
775
M28
583
583
491
M29
226
225
228
M30
a
B3LYP/aug-cc-pvTZ values, scaled by 0.97
b
TDDFT, B3LYP/aug-cc-pVTZ, scaled by 0.97
c
The M14 mode in the S1 state is calculated to give unrealistic values, as for the lighter monohalobenzenes, and
so is not reported here – see main text.