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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3LYP/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 3171 3051   32 A1   3019  
2 A 3103 2985   48 A1   2937  
3 A 3048 2932   1201 A1   1731  
4 A 1732 1667   232 A1   1435  
5 A 1513 1455   91 A1   1364  
6 A 1511 1454   388 A1   1066  
7 A 1439 1384   607 A1   777  
8 A 1113 1071   686 A1   385  
9 A 933 897   -2066 A2   2963  
10 A 796 766   -660 A2   1426  
11 A 386 372   -505 A2   877  
12 A 65 63   -14 A2   77  
13 B 3170 3050   78 B1   2972  
14 B 3111 2992   1538 B1   1454  
15 B 3041 2926   1835 B1   1091  
16 B 1531 1473   989 B1   484  
17 B 1506 1449   1323 B1   125  
18 B 1432 1378   -1641 B2   3019  
19 B 1270 1222   -1715 B2   2937  
20 B 1151 1107   -303 B2   1410  
21 B 929 894   -470 B2   1364  
22 B 533 512   -704 B2   1216  
23 B 496 477   -414 B2   891  
24 B 139 134   -396 B2   530  
The calculated vibrational frequencies were scaled by 0.962

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.