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

B3LYP/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 3246 3119   22 A1   3097  
2 A1 3178 3053   38 A1   3015  
3 A1 3166 3042   12 A1   3030  
4 A1 3155 3031   16 A1   3015  
5 A1 1707 1640   18 A1   1622  
6 A1 1641 1576   6 A1   1570  
7 A1 1446 1389   -3 A1   1392  
8 A1 1349 1296   -18 A1   1314  
9 A1 1294 1243   61 A1   1182  
10 A1 1106 1063   -20 A1   1083  
11 A1 899 864   -272 A1   1136  
12 A1 394 378   -15 A1   393  
13 A1 163 157   -10 A1   167  
14 A2 1044 1003   25 A2   978  
15 A2 982 944   24 A2   920  
16 A2 927 890   7 A2   883  
17 A2 734 705   -4 A2   709  
18 A2 333 320   -11 A2   331  
19 A2 157 151   -113 A2   264  
20 B1 1031 991   1 B1   990  
21 B1 929 893   -17 B1   910  
22 B1 850 817   -1 B1   818  
23 B1 608 584   -5 B1   589  
24 B1 106 102   -256 B1   358  
25 B2 3246 3119   19 B2   3100  
26 B2 3165 3041   -39 B2   3080  
27 B2 3155 3032   -18 B2   3050  
28 B2 3145 3021   -29 B2   3050  
29 B2 1698 1632   20 B2   1612  
30 B2 1499 1441   -11 B2   1452  
31 B2 1398 1343   -12 B2   1355  
32 B2 1312 1260   -20 B2   1280  
33 B2 1219 1172   24 B2   1148  
34 B2 970 932   -18 B2   950  
35 B2 689 662   183 B2   479  
36 B2 350 337   94 B2   243  
The calculated vibrational frequencies were scaled by 0.9608

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.