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

mPW1PW91/cc-pVDZ

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 3274 3137   40 A1   3097  
2 A1 3203 3069   54 A1   3015  
3 A1 3193 3059   29 A1   3030  
4 A1 3170 3037   22 A1   3015  
5 A1 1727 1655   33 A1   1622  
6 A1 1652 1583   13 A1   1570  
7 A1 1422 1363   -29 A1   1392  
8 A1 1333 1277   -37 A1   1314  
9 A1 1281 1227   45 A1   1182  
10 A1 1098 1052   -31 A1   1083  
11 A1 904 866   -270 A1   1136  
12 A1 393 377   -16 A1   393  
13 A1 161 155   -12 A1   167  
14 A2 1045 1002   24 A2   978  
15 A2 988 946   26 A2   920  
16 A2 932 893   10 A2   883  
17 A2 738 708   -1 A2   709  
18 A2 335 321   -10 A2   331  
19 A2 159 152   -112 A2   264  
20 B1 1030 987   -3 B1   990  
21 B1 935 896   -14 B1   910  
22 B1 854 818   0 B1   818  
23 B1 607 582   -7 B1   589  
24 B1 104 100   -258 B1   358  
25 B2 3273 3137   37 B2   3100  
26 B2 3191 3058   -22 B2   3080  
27 B2 3173 3041   -9 B2   3050  
28 B2 3168 3036   -14 B2   3050  
29 B2 1711 1639   27 B2   1612  
30 B2 1478 1417   -35 B2   1452  
31 B2 1377 1320   -35 B2   1355  
32 B2 1297 1243   -37 B2   1280  
33 B2 1217 1166   18 B2   1148  
34 B2 966 926   -24 B2   950  
35 B2 689 660   181 B2   479  
36 B2 348 333   90 B2   243  
The calculated vibrational frequencies were scaled by 0.9583

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.