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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

CCD/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 3186 3057   56 A   3001 11
2 A 3103 2978   23 A   2955  
3 A 3041 2918   87 A   2831 2
4 A 1719 1649   -104 A   1753 3
5 A 1513 1452   35 A   1417 4
6 A 1447 1389   11 A   1378 5
7 A 1313 1260   17 A   1243 6
8 A 1208 1159   -4 A   1163 12
9 A 1073 1030   -6 A   1036 7
10 A 1025 983   -37 A   1020 13
11 A 833 799   -7 A   806 14
12 A 689 661   -81 A   742 8
13 A 453 435   -29 A   464 9
14 A 283 272   -20 A   292 10
15 A 67 64   37 A   27 15
The calculated vibrational frequencies were scaled by 0.9595

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.