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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3PW91/6-31G

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 A1 3189 3054   35 A1   3019  
2 A1 3058 2929   -8 A1   2937  
3 A1 1746 1673   -58 A1   1731  
4 A1 1508 1444   9 A1   1435  
5 A1 1436 1375   11 A1   1364  
6 A1 1111 1064   -2 A1   1066  
7 A1 808 774   -3 A1   777  
8 A1 386 369   -16 A1   385  
9 A2 3125 2993   30 A2   2963  
10 A2 1508 1444   18 A2   1426  
11 A2 928 889   12 A2   877  
12 A2 40 38   -39 A2   77  
13 B1 3132 2999   27 B1   2972  
14 B1 1528 1464   10 B1   1454  
15 B1 1149 1101   10 B1   1091  
16 B1 499 477   -7 B1   484  
17 B1 133 127   2 B1   125  
18 B2 3188 3053   34 B2   3019  
19 B2 3052 2923   -14 B2   2937  
20 B2 1501 1438   28 B2   1410  
21 B2 1430 1369   5 B2   1364  
22 B2 1280 1225   9 B2   1216  
23 B2 931 892   1 B2   891  
24 B2 534 511   -19 B2   530  
The calculated vibrational frequencies were scaled by 0.9577

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.