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

HF/6-31G(2df,p)

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 3380 3061   -36 A1   3097  
2 A1 3341 3025   10 A1   3015  
3 A1 3319 3005   -25 A1   3030  
4 A1 3293 2982   -33 A1   3015  
5 A1 1884 1706   84 A1   1622  
6 A1 1780 1612   42 A1   1570  
7 A1 1553 1406   14 A1   1392  
8 A1 1454 1317   3 A1   1314  
9 A1 1383 1252   70 A1   1182  
10 A1 1174 1063   -20 A1   1083  
11 A1 939 850   -286 A1   1136  
12 A1 418 379   -14 A1   393  
13 A1 180 163   -4 A1   167  
14 A2 1150 1041   63 A2   978  
15 A2 1105 1001   81 A2   920  
16 A2 1065 964   81 A2   883  
17 A2 806 730   21 A2   709  
18 A2 371 336   5 A2   331  
19 A2 145 132   -132 A2   264  
20 B1 1134 1026   36 B1   990  
21 B1 1068 968   58 B1   910  
22 B1 934 845   27 B1   818  
23 B1 659 597   8 B1   589  
24 B1 100 90   -268 B1   358  
25 B2 3379 3059   -41 B2   3100  
26 B2 3321 3008   -72 B2   3080  
27 B2 3297 2985   -65 B2   3050  
28 B2 3290 2979   -71 B2   3050  
29 B2 1844 1669   57 B2   1612  
30 B2 1602 1451   -1 B2   1452  
31 B2 1497 1356   1 B2   1355  
32 B2 1412 1279   -1 B2   1280  
33 B2 1289 1167   19 B2   1148  
34 B2 1022 925   -25 B2   950  
35 B2 727 658   179 B2   479  
36 B2 374 339   96 B2   243  
The calculated vibrational frequencies were scaled by 0.9055

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.