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Compare vibrational frequencies in CCCBDB for CH2CHCHCH2 (1,3-Butadiene)

MP2/CEP-121G

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 Ag 3197 3121   34 Ag   3087  
2 Ag 3097 3022   19 Ag   3003  
3 Ag 3081 3007   15 Ag   2992  
4 Ag 1655 1615   -15 Ag   1630  
5 Ag 1494 1458   20 Ag   1438  
6 Ag 1317 1286   6 Ag   1280  
7 Ag 1232 1202   6 Ag   1196  
8 Ag 887 866   -28 Ag   894  
9 Ag 508 496   -16 Ag   512  
10 Au 982 959   -54 Au   1013  
11 Au 811 792   -116 Au   908  
12 Au 479 468   -54 Au   522  
13 Au 132 129   -33 Au   162  
14 Bg 935 913   -63 Bg   976  
15 Bg 814 794   -118 Bg   912  
16 Bg 669 653   -117 Bg   770  
17 Bu 3198 3122   21 Bu   3101  
18 Bu 3100 3026   -29 Bu   3055  
19 Bu 3084 3010   26 Bu   2984  
20 Bu 1596 1558   -38 Bu   1596  
21 Bu 1414 1380   -1 Bu   1381  
22 Bu 1330 1298   4 Bu   1294  
23 Bu 1011 987   -3 Bu   990  
24 Bu 291 284   -17 Bu   301  
The calculated vibrational frequencies were scaled by 0.976

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.