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 CH2ClCHO (chloroacetaldehyde)

B3PW91/6-31G(2df,p)

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       -3001 A   3001 11
2       -2955 A   2955  
3       -2831 A   2831 2
4       -1753 A   1753 3
5       -1417 A   1417 4
6       -1378 A   1378 5
7       -1243 A   1243 6
8       -1163 A   1163 12
9       -1036 A   1036 7
10       -1020 A   1020 13
11       -806 A   806 14
12       -742 A   742 8
13       -464 A   464 9
14       -292 A   292 10
15       -27 A   27 15
The calculated vibrational frequencies were scaled by 0.9614

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.