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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/CEP-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 A 3174 3067   48 A1   3019  
2 A 3128 3023   86 A1   2937  
3 A 3037 2935   1204 A1   1731  
4 A 1606 1552   117 A1   1435  
5 A 1499 1448   84 A1   1364  
6 A 1498 1448   382 A1   1066  
7 A 1446 1397   620 A1   777  
8 A 1109 1071   686 A1   385  
9 A 944 912   -2051 A2   2963  
10 A 787 760   -666 A2   1426  
11 A 365 353   -524 A2   877  
12 A 53 51   -26 A2   77  
13 B 3172 3065   93 B1   2972  
14 B 3134 3029   1575 B1   1454  
15 B 3034 2932   1841 B1   1091  
16 B 1513 1462   978 B1   484  
17 B 1500 1450   1325 B1   125  
18 B 1441 1392   -1627 B2   3019  
19 B 1278 1235   -1702 B2   2937  
20 B 1146 1107   -303 B2   1410  
21 B 940 908   -456 B2   1364  
22 B 513 495   -721 B2   1216  
23 B 475 459   -432 B2   891  
24 B 147 142   -388 B2   530  
The calculated vibrational frequencies were scaled by 0.9663

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.