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

B3LYP/6-311+G(3df,2p)

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 3219 3113   16 A1   3097  
2 A1 3158 3054   39 A1   3015  
3 A1 3144 3041   11 A1   3030  
4 A1 3132 3028   13 A1   3015  
5 A1 1682 1627   5 A1   1622  
6 A1 1620 1566   -4 A1   1570  
7 A1 1439 1392   -0 A1   1392  
8 A1 1347 1302   -12 A1   1314  
9 A1 1287 1244   62 A1   1182  
10 A1 1104 1068   -15 A1   1083  
11 A1 895 866   -270 A1   1136  
12 A1 396 383   -10 A1   393  
13 A1 164 158   -9 A1   167  
14 A2 1043 1009   31 A2   978  
15 A2 991 958   38 A2   920  
16 A2 940 909   26 A2   883  
17 A2 735 711   2 A2   709  
18 A2 334 323   -8 A2   331  
19 A2 153 148   -116 A2   264  
20 B1 1030 996   6 B1   990  
21 B1 944 913   3 B1   910  
22 B1 850 822   4 B1   818  
23 B1 607 587   -2 B1   589  
24 B1 104 101   -257 B1   358  
25 B2 3219 3112   12 B2   3100  
26 B2 3144 3040   -40 B2   3080  
27 B2 3132 3029   -21 B2   3050  
28 B2 3123 3020   -30 B2   3050  
29 B2 1674 1619   7 B2   1612  
30 B2 1491 1442   -10 B2   1452  
31 B2 1393 1347   -8 B2   1355  
32 B2 1313 1269   -11 B2   1280  
33 B2 1215 1175   27 B2   1148  
34 B2 968 936   -14 B2   950  
35 B2 689 666   187 B2   479  
36 B2 353 341   98 B2   243  
The calculated vibrational frequencies were scaled by 0.967

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.