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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

CCSD/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 3192 3023   22 A   3001 11
2 A 3108 2944   -11 A   2955  
3 A 2992 2834   3 A   2831 2
4 A 1844 1747   -6 A   1753 3
5 A 1459 1382   -35 A   1417 4
6 A 1419 1344   -34 A   1378 5
7 A 1279 1211   -32 A   1243 6
8 A 1193 1130   -33 A   1163 12
9 A 1073 1017   -19 A   1036 7
10 A 1034 980   -40 A   1020 13
11 A 840 795   -11 A   806 14
12 A 720 682   -60 A   742 8
13 A 465 440   -24 A   464 9
14 A 291 276   -16 A   292 10
15 A 69 65   38 A   27 15
The calculated vibrational frequencies were scaled by 0.9473

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.