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/cc-pVDZ

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 3165 3055   54 A   3001 11
2 A 3077 2969   14 A   2955  
3 A 2927 2825   -6 A   2831 2
4 A 1846 1781   28 A   1753 3
5 A 1413 1363   -54 A   1417 4
6 A 1385 1337   -41 A   1378 5
7 A 1240 1197   -46 A   1243 6
8 A 1170 1129   -34 A   1163 12
9 A 1051 1014   -22 A   1036 7
10 A 1016 981   -39 A   1020 13
11 A 811 783   -23 A   806 14
12 A 693 668   -74 A   742 8
13 A 458 442   -22 A   464 9
14 A 276 266   -26 A   292 10
15 A 61 59   32 A   27 15
The calculated vibrational frequencies were scaled by 0.965

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.