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

B1B95/6-31G(2df,p)

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 3258 3120   23 A1   3097  
2 A1 3191 3056   41 A1   3015  
3 A1 3175 3041   11 A1   3030  
4 A1 3163 3029   14 A1   3015  
5 A1 1716 1644   22 A1   1622  
6 A1 1648 1578   8 A1   1570  
7 A1 1434 1373   -19 A1   1392  
8 A1 1352 1294   -20 A1   1314  
9 A1 1286 1231   49 A1   1182  
10 A1 1096 1050   -33 A1   1083  
11 A1 897 859   -277 A1   1136  
12 A1 391 374   -19 A1   393  
13 A1 172 164   -3 A1   167  
14 A2 1046 1002   24 A2   978  
15 A2 987 945   25 A2   920  
16 A2 935 895   12 A2   883  
17 A2 740 709   0 A2   709  
18 A2 331 317   -14 A2   331  
19 A2 153 147   -117 A2   264  
20 B1 1034 990   0 B1   990  
21 B1 938 898   -12 B1   910  
22 B1 855 819   1 B1   818  
23 B1 609 583   -6 B1   589  
24 B1 103 99   -259 B1   358  
25 B2 3258 3120   20 B2   3100  
26 B2 3174 3040   -40 B2   3080  
27 B2 3162 3028   -22 B2   3050  
28 B2 3154 3020   -30 B2   3050  
29 B2 1702 1630   18 B2   1612  
30 B2 1483 1420   -32 B2   1452  
31 B2 1383 1324   -31 B2   1355  
32 B2 1295 1240   -40 B2   1280  
33 B2 1211 1159   11 B2   1148  
34 B2 962 921   -29 B2   950  
35 B2 682 654   175 B2   479  
36 B2 341 327   84 B2   243  
The calculated vibrational frequencies were scaled by 0.9577

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.