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

BLYP/6-31G

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 3174 3150   53 A1   3097  
2 A1 3097 3073   58 A1   3015  
3 A1 3088 3064   34 A1   3030  
4 A1 3082 3058   43 A1   3015  
5 A1 1632 1619   -3 A1   1622  
6 A1 1581 1569   -1 A1   1570  
7 A1 1435 1424   32 A1   1392  
8 A1 1342 1332   18 A1   1314  
9 A1 1295 1285   103 A1   1182  
10 A1 1103 1095   12 A1   1083  
11 A1 884 877   -259 A1   1136  
12 A1 391 388   -5 A1   393  
13 A1 161 159   -8 A1   167  
14 A2 1022 1014   36 A2   978  
15 A2 965 958   38 A2   920  
16 A2 909 902   19 A2   883  
17 A2 717 711   2 A2   709  
18 A2 328 325   -6 A2   331  
19 A2 159 158   -106 A2   264  
20 B1 1009 1001   11 B1   990  
21 B1 913 906   -4 B1   910  
22 B1 838 832   14 B1   818  
23 B1 597 593   4 B1   589  
24 B1 107 107   -251 B1   358  
25 B2 3174 3150   50 B2   3100  
26 B2 3086 3063   -17 B2   3080  
27 B2 3079 3056   6 B2   3050  
28 B2 3063 3039   -11 B2   3050  
29 B2 1634 1621   9 B2   1612  
30 B2 1488 1477   25 B2   1452  
31 B2 1394 1384   29 B2   1355  
32 B2 1309 1299   19 B2   1280  
33 B2 1213 1203   55 B2   1148  
34 B2 965 958   8 B2   950  
35 B2 688 683   204 B2   479  
36 B2 351 348   105 B2   243  
The calculated vibrational frequencies were scaled by 0.9924

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.