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

HF/aug-cc-pVTZ

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 3369 3067   -30 A1   3097  
2 A1 3333 3035   20 A1   3015  
3 A1 3312 3015   -15 A1   3030  
4 A1 3282 2988   -27 A1   3015  
5 A1 1864 1697   75 A1   1622  
6 A1 1759 1601   31 A1   1570  
7 A1 1551 1412   20 A1   1392  
8 A1 1455 1324   10 A1   1314  
9 A1 1381 1257   75 A1   1182  
10 A1 1179 1073   -10 A1   1083  
11 A1 942 857   -279 A1   1136  
12 A1 419 382   -11 A1   393  
13 A1 180 164   -3 A1   167  
14 A2 1137 1035   57 A2   978  
15 A2 1093 995   75 A2   920  
16 A2 1060 965   82 A2   883  
17 A2 797 725   16 A2   709  
18 A2 371 338   7 A2   331  
19 A2 134 122   -142 A2   264  
20 B1 1125 1024   34 B1   990  
21 B1 1068 972   62 B1   910  
22 B1 927 844   26 B1   818  
23 B1 656 597   8 B1   589  
24 B1 100 91   -267 B1   358  
25 B2 3367 3065   -35 B2   3100  
26 B2 3313 3016   -64 B2   3080  
27 B2 3289 2994   -56 B2   3050  
28 B2 3280 2986   -64 B2   3050  
29 B2 1822 1659   47 B2   1612  
30 B2 1604 1461   9 B2   1452  
31 B2 1498 1364   9 B2   1355  
32 B2 1415 1288   8 B2   1280  
33 B2 1293 1177   29 B2   1148  
34 B2 1025 933   -17 B2   950  
35 B2 728 662   183 B2   479  
36 B2 376 343   100 B2   243  
The calculated vibrational frequencies were scaled by 0.9104

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.