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

B3PW91/6-31G*

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 3261 3120   23 A1   3097  
2 A1 3192 3053   38 A1   3015  
3 A1 3180 3043   13 A1   3030  
4 A1 3171 3034   19 A1   3015  
5 A1 1719 1644   22 A1   1622  
6 A1 1649 1578   8 A1   1570  
7 A1 1451 1388   -4 A1   1392  
8 A1 1354 1296   -18 A1   1314  
9 A1 1300 1244   62 A1   1182  
10 A1 1110 1062   -21 A1   1083  
11 A1 905 866   -270 A1   1136  
12 A1 392 375   -18 A1   393  
13 A1 163 156   -11 A1   167  
14 A2 1043 998   20 A2   978  
15 A2 979 937   17 A2   920  
16 A2 924 884   1 A2   883  
17 A2 733 701   -8 A2   709  
18 A2 330 316   -15 A2   331  
19 A2 154 147   -117 A2   264  
20 B1 1030 985   -5 B1   990  
21 B1 927 886   -24 B1   910  
22 B1 849 812   -6 B1   818  
23 B1 604 578   -11 B1   589  
24 B1 103 99   -259 B1   358  
25 B2 3260 3119   19 B2   3100  
26 B2 3180 3042   -38 B2   3080  
27 B2 3170 3033   -17 B2   3050  
28 B2 3159 3022   -28 B2   3050  
29 B2 1708 1634   22 B2   1612  
30 B2 1505 1440   -12 B2   1452  
31 B2 1401 1340   -15 B2   1355  
32 B2 1315 1259   -21 B2   1280  
33 B2 1227 1174   26 B2   1148  
34 B2 973 931   -19 B2   950  
35 B2 688 659   180 B2   479  
36 B2 347 332   89 B2   243  
The calculated vibrational frequencies were scaled by 0.9567

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.