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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

B3PW91/6-31G

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 3214 3078   77 A   3001 11
2 A 3120 2988   33 A   2955  
3 A 3034 2906   75 A   2831 2
4 A 1743 1669   -84 A   1753 3
5 A 1482 1420   3 A   1417 4
6 A 1429 1369   -9 A   1378 5
7 A 1293 1239   -4 A   1243 6
8 A 1204 1153   -10 A   1163 12
9 A 1070 1025   -11 A   1036 7
10 A 1035 991   -29 A   1020 13
11 A 802 768   -38 A   806 14
12 A 699 670   -72 A   742 8
13 A 451 432   -32 A   464 9
14 A 275 264   -28 A   292 10
15 A 53 50   23 A   27 15
The calculated vibrational frequencies were scaled by 0.9577

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.