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

B1B95/6-31G**

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 3269 3121   24 A1   3097  
2 A1 3200 3056   41 A1   3015  
3 A1 3186 3042   12 A1   3030  
4 A1 3173 3029   14 A1   3015  
5 A1 1729 1651   29 A1   1622  
6 A1 1657 1582   12 A1   1570  
7 A1 1442 1377   -15 A1   1392  
8 A1 1358 1296   -18 A1   1314  
9 A1 1293 1235   53 A1   1182  
10 A1 1106 1056   -27 A1   1083  
11 A1 904 863   -273 A1   1136  
12 A1 393 375   -18 A1   393  
13 A1 173 165   -2 A1   167  
14 A2 1042 995   17 A2   978  
15 A2 982 937   17 A2   920  
16 A2 930 888   5 A2   883  
17 A2 735 701   -8 A2   709  
18 A2 330 315   -16 A2   331  
19 A2 152 145   -119 A2   264  
20 B1 1030 983   -7 B1   990  
21 B1 933 890   -20 B1   910  
22 B1 849 811   -7 B1   818  
23 B1 605 578   -11 B1   589  
24 B1 103 98   -260 B1   358  
25 B2 3269 3121   21 B2   3100  
26 B2 3184 3040   -40 B2   3080  
27 B2 3172 3029   -21 B2   3050  
28 B2 3165 3022   -28 B2   3050  
29 B2 1714 1637   25 B2   1612  
30 B2 1494 1427   -25 B2   1452  
31 B2 1391 1328   -27 B2   1355  
32 B2 1302 1243   -37 B2   1280  
33 B2 1219 1164   16 B2   1148  
34 B2 968 924   -26 B2   950  
35 B2 685 655   176 B2   479  
36 B2 346 330   87 B2   243  
The calculated vibrational frequencies were scaled by 0.9548

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.