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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

CCD/3-21G*

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 3170 3032   31 A   3001 11
2 A 3098 2963   8 A   2955  
3 A 2998 2868   37 A   2831 2
4 A 1716 1642   -111 A   1753 3
5 A 1535 1468   51 A   1417 4
6 A 1461 1398   20 A   1378 5
7 A 1326 1269   26 A   1243 6
8 A 1232 1178   15 A   1163 12
9 A 1047 1001   -35 A   1036 7
10 A 1021 977   -43 A   1020 13
11 A 825 789   -17 A   806 14
12 A 718 686   -56 A   742 8
13 A 453 433   -31 A   464 9
14 A 296 283   -9 A   292 10
15 A 76 73   46 A   27 15
The calculated vibrational frequencies were scaled by 0.9565

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.