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

mPW1PW91/3-21G

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 3272 3123   26 A1   3097  
2 A1 3211 3066   51 A1   3015  
3 A1 3195 3050   20 A1   3030  
4 A1 3180 3036   21 A1   3015  
5 A1 1713 1635   13 A1   1622  
6 A1 1655 1580   10 A1   1570  
7 A1 1490 1423   31 A1   1392  
8 A1 1397 1334   20 A1   1314  
9 A1 1335 1274   92 A1   1182  
10 A1 1140 1089   6 A1   1083  
11 A1 909 868   -268 A1   1136  
12 A1 412 393   0 A1   393  
13 A1 173 165   -2 A1   167  
14 A2 1061 1012   34 A2   978  
15 A2 1015 969   49 A2   920  
16 A2 966 922   39 A2   883  
17 A2 750 716   7 A2   709  
18 A2 335 320   -11 A2   331  
19 A2 151 144   -120 A2   264  
20 B1 1051 1003   13 B1   990  
21 B1 973 929   19 B1   910  
22 B1 860 821   3 B1   818  
23 B1 611 583   -6 B1   589  
24 B1 103 98   -260 B1   358  
25 B2 3271 3122   22 B2   3100  
26 B2 3196 3051   -29 B2   3080  
27 B2 3180 3036   -14 B2   3050  
28 B2 3173 3029   -21 B2   3050  
29 B2 1705 1628   16 B2   1612  
30 B2 1534 1464   12 B2   1452  
31 B2 1441 1375   20 B2   1355  
32 B2 1356 1295   15 B2   1280  
33 B2 1243 1187   39 B2   1148  
34 B2 995 950   -0 B2   950  
35 B2 715 683   204 B2   479  
36 B2 364 348   105 B2   243  
The calculated vibrational frequencies were scaled by 0.9546

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.