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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

MP4/3-21G

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 3192 3095   94 A   3001 11
2 A 3107 3013   58 A   2955  
3 A 2945 2857   26 A   2831 2
4 A 1606 1558   -195 A   1753 3
5 A 1510 1465   48 A   1417 4
6 A 1428 1385   7 A   1378 5
7 A 1268 1230   -13 A   1243 6
8 A 1179 1143   -20 A   1163 12
9 A 1006 976   -60 A   1036 7
10 A 991 961   -59 A   1020 13
11 A 790 766   -40 A   806 14
12 A 651 631   -111 A   742 8
13 A 430 417   -47 A   464 9
14 A 281 272   -20 A   292 10
15 A 76 74   47 A   27 15
The calculated vibrational frequencies were scaled by 0.9698

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.