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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2=FULL/3-21G

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 3193 3049   30 A1   3019  
2 A 3152 3010   73 A1   2937  
3 A 3090 2950   1219 A1   1731  
4 A 1673 1597   162 A1   1435  
5 A 1573 1502   138 A1   1364  
6 A 1559 1489   423 A1   1066  
7 A 1467 1401   624 A1   777  
8 A 1119 1068   683 A1   385  
9 A 967 923   -2040 A2   2963  
10 A 753 719   -707 A2   1426  
11 A 383 365   -512 A2   877  
12 A 115 109   32 A2   77  
13 B 3192 3048   76 B1   2972  
14 B 3159 3016   1562 B1   1454  
15 B 3086 2946   1855 B1   1091  
16 B 1592 1520   1036 B1   484  
17 B 1566 1496   1370 B1   125  
18 B 1458 1392   -1627 B2   3019  
19 B 1236 1180   -1757 B2   2937  
20 B 1178 1124   -286 B2   1410  
21 B 916 874   -490 B2   1364  
22 B 513 490   -726 B2   1216  
23 B 508 485   -406 B2   891  
24 B 168 161   -369 B2   530  
The calculated vibrational frequencies were scaled by 0.9548

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.