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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

MP2=FULL/STO-3G

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 3525 3133   132 A   3001 11
2 A 3397 3020   65 A   2955  
3 A 3325 2956   125 A   2831 2
4 A 1744 1550   -203 A   1753 3
5 A 1651 1467   50 A   1417 4
6 A 1489 1324   -54 A   1378 5
7 A 1399 1243   0 A   1243 6
8 A 1276 1135   -28 A   1163 12
9 A 1099 976   -60 A   1036 7
10 A 1016 903   -117 A   1020 13
11 A 932 828   22 A   806 14
12 A 784 697   -45 A   742 8
13 A 461 409   -55 A   464 9
14 A 285 254   -38 A   292 10
15 A 73 65   38 A   27 15
The calculated vibrational frequencies were scaled by 0.8889

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.