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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

mPW1PW91/6-31G**

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 3202 3047   28 A1   3019  
2 A 3141 2989   52 A1   2937  
3 A 3075 2926   1195 A1   1731  
4 A 1857 1767   332 A1   1435  
5 A 1482 1410   46 A1   1364  
6 A 1479 1408   342 A1   1066  
7 A 1395 1328   551 A1   777  
8 A 1088 1036   651 A1   385  
9 A 884 841   -2122 A2   2963  
10 A 804 765   -661 A2   1426  
11 A 378 360   -517 A2   877  
12 A 43 41   -36 A2   77  
13 B 3201 3046   74 B1   2972  
14 B 3148 2995   1541 B1   1454  
15 B 3069 2920   1829 B1   1091  
16 B 1503 1430   946 B1   484  
17 B 1472 1401   1276 B1   125  
18 B 1406 1337   -1682 B2   3019  
19 B 1252 1191   -1746 B2   2937  
20 B 1124 1069   -341 B2   1410  
21 B 895 851   -513 B2   1364  
22 B 534 508   -708 B2   1216  
23 B 490 466   -425 B2   891  
24 B 137 130   -400 B2   530  
The calculated vibrational frequencies were scaled by 0.9515

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.