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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

PBEPBE/6-31G

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 3131 3088   87 A   3001 11
2 A 3036 2994   39 A   2955  
3 A 2923 2883   52 A   2831 2
4 A 1673 1650   -103 A   1753 3
5 A 1435 1416   -1 A   1417 4
6 A 1382 1363   -15 A   1378 5
7 A 1242 1225   -18 A   1243 6
8 A 1157 1141   -22 A   1163 12
9 A 1035 1021   -15 A   1036 7
10 A 995 981   -39 A   1020 13
11 A 768 757   -49 A   806 14
12 A 668 659   -83 A   742 8
13 A 435 429   -35 A   464 9
14 A 265 261   -31 A   292 10
15 A 53 52   25 A   27 15
The calculated vibrational frequencies were scaled by 0.9862

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.