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

B3LYP/cc-pVDZ

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 3236 3139   42 A1   3097  
2 A1 3169 3074   59 A1   3015  
3 A1 3157 3063   33 A1   3030  
4 A1 3138 3043   28 A1   3015  
5 A1 1697 1647   25 A1   1622  
6 A1 1630 1581   11 A1   1570  
7 A1 1418 1376   -16 A1   1392  
8 A1 1330 1290   -24 A1   1314  
9 A1 1277 1238   56 A1   1182  
10 A1 1095 1062   -21 A1   1083  
11 A1 896 869   -267 A1   1136  
12 A1 393 381   -12 A1   393  
13 A1 162 157   -10 A1   167  
14 A2 1041 1010   32 A2   978  
15 A2 984 954   34 A2   920  
16 A2 925 897   14 A2   883  
17 A2 734 712   3 A2   709  
18 A2 336 326   -5 A2   331  
19 A2 160 155   -109 A2   264  
20 B1 1025 994   4 B1   990  
21 B1 928 900   -10 B1   910  
22 B1 851 826   8 B1   818  
23 B1 606 588   -1 B1   589  
24 B1 106 102   -256 B1   358  
25 B2 3236 3139   39 B2   3100  
26 B2 3155 3060   -20 B2   3080  
27 B2 3139 3045   -5 B2   3050  
28 B2 3134 3040   -10 B2   3050  
29 B2 1687 1636   24 B2   1612  
30 B2 1474 1429   -23 B2   1452  
31 B2 1375 1334   -21 B2   1355  
32 B2 1296 1258   -22 B2   1280  
33 B2 1209 1173   25 B2   1148  
34 B2 963 934   -16 B2   950  
35 B2 688 667   188 B2   479  
36 B2 351 340   97 B2   243  
The calculated vibrational frequencies were scaled by 0.97

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.