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

B3LYP/6-31+G**

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 3244 3128   31 A1   3097  
2 A1 3178 3065   50 A1   3015  
3 A1 3165 3052   22 A1   3030  
4 A1 3152 3039   24 A1   3015  
5 A1 1692 1631   9 A1   1622  
6 A1 1625 1567   -3 A1   1570  
7 A1 1439 1387   -5 A1   1392  
8 A1 1344 1296   -18 A1   1314  
9 A1 1289 1243   61 A1   1182  
10 A1 1103 1064   -19 A1   1083  
11 A1 896 864   -272 A1   1136  
12 A1 393 379   -14 A1   393  
13 A1 163 157   -10 A1   167  
14 A2 1036 998   20 A2   978  
15 A2 978 943   23 A2   920  
16 A2 927 894   11 A2   883  
17 A2 725 699   -10 A2   709  
18 A2 333 321   -10 A2   331  
19 A2 151 145   -119 A2   264  
20 B1 1022 985   -5 B1   990  
21 B1 931 898   -12 B1   910  
22 B1 843 813   -5 B1   818  
23 B1 601 580   -9 B1   589  
24 B1 105 101   -257 B1   358  
25 B2 3243 3127   27 B2   3100  
26 B2 3164 3051   -29 B2   3080  
27 B2 3153 3040   -10 B2   3050  
28 B2 3144 3032   -18 B2   3050  
29 B2 1682 1622   10 B2   1612  
30 B2 1493 1440   -12 B2   1452  
31 B2 1391 1341   -14 B2   1355  
32 B2 1309 1262   -18 B2   1280  
33 B2 1216 1172   24 B2   1148  
34 B2 967 932   -18 B2   950  
35 B2 688 663   184 B2   479  
36 B2 351 338   95 B2   243  
The calculated vibrational frequencies were scaled by 0.9642

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.