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

BLYP/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 3165 3141   44 A1   3097  
2 A1 3090 3066   51 A1   3015  
3 A1 3081 3057   27 A1   3030  
4 A1 3075 3052   37 A1   3015  
5 A1 1630 1617   -5 A1   1622  
6 A1 1575 1563   -7 A1   1570  
7 A1 1407 1396   4 A1   1392  
8 A1 1312 1302   -12 A1   1314  
9 A1 1261 1252   70 A1   1182  
10 A1 1079 1070   -13 A1   1083  
11 A1 876 869   -267 A1   1136  
12 A1 384 381   -12 A1   393  
13 A1 157 156   -11 A1   167  
14 A2 1011 1003   25 A2   978  
15 A2 941 934   14 A2   920  
16 A2 879 872   -11 A2   883  
17 A2 708 703   -6 A2   709  
18 A2 322 320   -11 A2   331  
19 A2 160 159   -105 A2   264  
20 B1 998 990   0 B1   990  
21 B1 881 874   -36 B1   910  
22 B1 826 820   2 B1   818  
23 B1 592 587   -2 B1   589  
24 B1 107 106   -252 B1   358  
25 B2 3165 3140   40 B2   3100  
26 B2 3080 3056   -24 B2   3080  
27 B2 3074 3051   1 B2   3050  
28 B2 3059 3035   -15 B2   3050  
29 B2 1632 1619   7 B2   1612  
30 B2 1463 1451   -1 B2   1452  
31 B2 1361 1351   -4 B2   1355  
32 B2 1277 1268   -12 B2   1280  
33 B2 1189 1180   32 B2   1148  
34 B2 947 940   -10 B2   950  
35 B2 673 667   188 B2   479  
36 B2 342 340   97 B2   243  
The calculated vibrational frequencies were scaled by 0.9923

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.