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

HF/3-21G*

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 3400 3069   -28 A1   3097  
2 A1 3363 3036   21 A1   3015  
3 A1 3337 3012   -18 A1   3030  
4 A1 3316 2993   -22 A1   3015  
5 A1 1873 1690   68 A1   1622  
6 A1 1784 1610   40 A1   1570  
7 A1 1599 1443   51 A1   1392  
8 A1 1502 1356   42 A1   1314  
9 A1 1430 1291   109 A1   1182  
10 A1 1220 1101   18 A1   1083  
11 A1 938 847   -289 A1   1136  
12 A1 440 397   4 A1   393  
13 A1 189 170   3 A1   167  
14 A2 1180 1065   87 A2   978  
15 A2 1156 1044   124 A2   920  
16 A2 1100 993   110 A2   883  
17 A2 820 740   31 A2   709  
18 A2 375 338   7 A2   331  
19 A2 141 127   -137 A2   264  
20 B1 1166 1052   62 B1   990  
21 B1 1111 1003   93 B1   910  
22 B1 948 856   38 B1   818  
23 B1 666 601   12 B1   589  
24 B1 99 89   -269 B1   358  
25 B2 3398 3067   -33 B2   3100  
26 B2 3343 3018   -62 B2   3080  
27 B2 3318 2995   -55 B2   3050  
28 B2 3310 2988   -62 B2   3050  
29 B2 1840 1660   48 B2   1612  
30 B2 1641 1481   29 B2   1452  
31 B2 1548 1397   42 B2   1355  
32 B2 1460 1318   38 B2   1280  
33 B2 1313 1185   37 B2   1148  
34 B2 1045 944   -6 B2   950  
35 B2 756 682   203 B2   479  
36 B2 395 356   113 B2   243  
The calculated vibrational frequencies were scaled by 0.9026

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.