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

MP2/6-311G**

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 3280 3117   20 A1   3097  
2 A1 3214 3054   39 A1   3015  
3 A1 3190 3031   1 A1   3030  
4 A1 3177 3019   4 A1   3015  
5 A1 1696 1612   -10 A1   1622  
6 A1 1612 1532   -38 A1   1570  
7 A1 1439 1367   -25 A1   1392  
8 A1 1344 1277   -37 A1   1314  
9 A1 1284 1220   38 A1   1182  
10 A1 1100 1046   -37 A1   1083  
11 A1 900 855   -281 A1   1136  
12 A1 393 373   -20 A1   393  
13 A1 168 160   -7 A1   167  
14 A2 1007 957   -21 A2   978  
15 A2 915 869   -51 A2   920  
16 A2 880 837   -46 A2   883  
17 A2 683 649   -60 A2   709  
18 A2 304 289   -42 A2   331  
19 A2 124 117   -147 A2   264  
20 B1 1011 961   -29 B1   990  
21 B1 884 840   -70 B1   910  
22 B1 811 771   -47 B1   818  
23 B1 586 557   -32 B1   589  
24 B1 93 88   -270 B1   358  
25 B2 3279 3116   16 B2   3100  
26 B2 3199 3040   -40 B2   3080  
27 B2 3177 3019   -31 B2   3050  
28 B2 3169 3011   -39 B2   3050  
29 B2 1672 1589   -23 B2   1612  
30 B2 1492 1418   -34 B2   1452  
31 B2 1384 1316   -39 B2   1355  
32 B2 1303 1238   -42 B2   1280  
33 B2 1216 1156   8 B2   1148  
34 B2 967 919   -31 B2   950  
35 B2 684 650   171 B2   479  
36 B2 349 331   88 B2   243  
The calculated vibrational frequencies were scaled by 0.9502

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.