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Compare vibrational frequencies in CCCBDB for C6H8 ((Z)-hexa-1,3,5-triene)

HSEh1PBE/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3276 3115   18 A1   3097  
2 A1 3206 3049   34 A1   3015  
3 A1 3196 3039   9 A1   3030  
4 A1 3185 3029   14 A1   3015  
5 A1 1732 1647   25 A1   1622  
6 A1 1661 1580   10 A1   1570  
7 A1 1454 1382   -10 A1   1392  
8 A1 1358 1291   -23 A1   1314  
9 A1 1302 1238   56 A1   1182  
10 A1 1112 1058   -25 A1   1083  
11 A1 910 865   -271 A1   1136  
12 A1 394 375   -18 A1   393  
13 A1 164 156   -11 A1   167  
14 A2 1048 997   19 A2   978  
15 A2 985 937   17 A2   920  
16 A2 931 885   2 A2   883  
17 A2 738 702   -7 A2   709  
18 A2 332 316   -15 A2   331  
19 A2 157 150   -114 A2   264  
20 B1 1035 985   -5 B1   990  
21 B1 933 888   -22 B1   910  
22 B1 853 812   -6 B1   818  
23 B1 608 579   -10 B1   589  
24 B1 105 100   -258 B1   358  
25 B2 3276 3115   15 B2   3100  
26 B2 3194 3038   -42 B2   3080  
27 B2 3184 3028   -22 B2   3050  
28 B2 3175 3019   -31 B2   3050  
29 B2 1720 1636   24 B2   1612  
30 B2 1508 1435   -17 B2   1452  
31 B2 1404 1335   -20 B2   1355  
32 B2 1317 1252   -28 B2   1280  
33 B2 1231 1171   23 B2   1148  
34 B2 976 928   -22 B2   950  
35 B2 691 657   178 B2   479  
36 B2 348 331   88 B2   243  
The calculated vibrational frequencies were scaled by 0.951

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.