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)

PBEPBE/6-31+G**

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 3079 3044   43 A   3001 11
2 A 3017 2983   28 A   2955  
3 A 2865 2832   1 A   2831 2
4 A 1758 1738   -15 A   1753 3
5 A 1383 1367   -50 A   1417 4
6 A 1351 1336   -42 A   1378 5
7 A 1229 1215   -28 A   1243 6
8 A 1151 1138   -25 A   1163 12
9 A 1002 990   -46 A   1036 7
10 A 997 986   -34 A   1020 13
11 A 770 762   -44 A   806 14
12 A 655 647   -95 A   742 8
13 A 445 440   -24 A   464 9
14 A 255 252   -40 A   292 10
15 A 13 13   -14 A   27 15
The calculated vibrational frequencies were scaled by 0.9886

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.