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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 3248 3119   22 A1   3097  
2 A1 3182 3056   41 A1   3015  
3 A1 3170 3044   14 A1   3030  
4 A1 3162 3037   22 A1   3015  
5 A1 1710 1642   20 A1   1622  
6 A1 1644 1579   9 A1   1570  
7 A1 1455 1397   5 A1   1392  
8 A1 1357 1303   -11 A1   1314  
9 A1 1301 1250   68 A1   1182  
10 A1 1111 1067   -16 A1   1083  
11 A1 901 865   -271 A1   1136  
12 A1 394 378   -15 A1   393  
13 A1 164 157   -10 A1   167  
14 A2 1046 1004   26 A2   978  
15 A2 982 943   23 A2   920  
16 A2 924 887   4 A2   883  
17 A2 733 704   -5 A2   709  
18 A2 333 320   -11 A2   331  
19 A2 157 150   -114 A2   264  
20 B1 1032 991   1 B1   990  
21 B1 926 889   -21 B1   910  
22 B1 851 817   -1 B1   818  
23 B1 607 583   -6 B1   589  
24 B1 104 100   -258 B1   358  
25 B2 3247 3119   19 B2   3100  
26 B2 3169 3043   -37 B2   3080  
27 B2 3162 3036   -14 B2   3050  
28 B2 3148 3023   -27 B2   3050  
29 B2 1702 1634   22 B2   1612  
30 B2 1509 1449   -3 B2   1452  
31 B2 1406 1350   -5 B2   1355  
32 B2 1320 1268   -12 B2   1280  
33 B2 1225 1176   28 B2   1148  
34 B2 973 934   -16 B2   950  
35 B2 689 662   183 B2   479  
36 B2 350 337   94 B2   243  
The calculated vibrational frequencies were scaled by 0.9603

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.