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Compare vibrational frequencies in CCCBDB for CH2ClCHO (chloroacetaldehyde)

B3LYP/cc-pVTZ

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 3148 3043   42 A   3001 11
2 A 3069 2966   11 A   2955  
3 A 2923 2825   -6 A   2831 2
4 A 1816 1755   2 A   1753 3
5 A 1448 1400   -17 A   1417 4
6 A 1407 1360   -18 A   1378 5
7 A 1262 1220   -23 A   1243 6
8 A 1187 1147   -16 A   1163 12
9 A 1042 1007   -29 A   1036 7
10 A 1025 991   -29 A   1020 13
11 A 796 769   -37 A   806 14
12 A 695 672   -70 A   742 8
13 A 458 442   -22 A   464 9
14 A 281 271   -21 A   292 10
15 A 55 53   26 A   27 15
The calculated vibrational frequencies were scaled by 0.9666

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.