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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/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 A 3294 3006   -13 A1   3019  
2 A 3234 2951   14 A1   2937  
3 A 3163 2886   1155 A1   1731  
4 A 1860 1697   262 A1   1435  
5 A 1610 1470   106 A1   1364  
6 A 1607 1466   400 A1   1066  
7 A 1553 1417   640 A1   777  
8 A 1193 1089   704 A1   385  
9 A 1009 921   -2042 A2   2963  
10 A 848 774   -652 A2   1426  
11 A 398 363   -514 A2   877  
12 A 20 18   -59 A2   77  
13 B 3291 3003   31 B1   2972  
14 B 3243 2959   1505 B1   1454  
15 B 3155 2879   1788 B1   1091  
16 B 1625 1483   999 B1   484  
17 B 1607 1466   1341 B1   125  
18 B 1551 1415   -1604 B2   3019  
19 B 1373 1253   -1684 B2   2937  
20 B 1246 1137   -273 B2   1410  
21 B 1013 924   -440 B2   1364  
22 B 562 513   -703 B2   1216  
23 B 527 481   -410 B2   891  
24 B 143 130   -400 B2   530  
The calculated vibrational frequencies were scaled by 0.9125

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.