return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

DREIDING

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 3031 2837   -182 A1   3019  
2 A1 2916 2730   -207 A1   2937  
3 A1 1767 1654   -77 A1   1731  
4 A1 1669 1562   127 A1   1435  
5 A1 1624 1520   156 A1   1364  
6 A1 1120 1049   -17 A1   1066  
7 A1 835 782   5 A1   777  
8 A1 461 432   47 A1   385  
9 A2 3028 2834   -129 A2   2963  
10 A2 1680 1572   146 A2   1426  
11 A2 1064 996   119 A2   877  
12 A2 259 243   166 A2   77  
13 B1 3030 2836   -136 B1   2972  
14 B1 1690 1582   128 B1   1454  
15 B1 1156 1082   -9 B1   1091  
16 B1 533 499   15 B1   484  
17 B1 284 266   141 B1   125  
18 B2 3028 2834   -185 B2   3019  
19 B2 2918 2732   -205 B2   2937  
20 B2 1716 1606   196 B2   1410  
21 B2 1667 1561   197 B2   1364  
22 B2 1332 1247   31 B2   1216  
23 B2 1091 1021   130 B2   891  
24 B2 522 488   -42 B2   530  
The calculated vibrational frequencies were scaled by 0.936

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.