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Compare vibrational frequencies in CCCBDB for C3H4O2 (β–Propiolactone)

B3LYP/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' 3127 3017   16 A'   3001  
2 A' 3113 3004   69 A'   2935  
3 A' 1909 1842   -40 A'   1882  
4 A' 1562 1507   32 A'   1475  
5 A' 1499 1446   19 A'   1427  
6 A' 1315 1269   -50 A'   1319  
7 A' 1258 1213   14 A'   1199  
8 A' 1024 988   -105 A'   1093  
9 A' 978 943   -62 A'   1005  
10 A' 877 846   -78 A'   924  
11 A' 858 828   -63 A'   891  
12 A' 725 700   -46 A'   746  
13 A' 473 456   -57 A'   513  
14 A" 3194 3082   54 A"   3028  
15 A" 3168 3057   57 A"   3000  
16 A" 1232 1188   4 A"   1184  
17 A" 1123 1083   -56 A"   1139  
18 A" 1065 1027   -19 A"   1046  
19 A" 810 781   -9 A"   790  
20 A" 517 499   9 A"   490  
21 A" 170 164   51 A"   113  
The calculated vibrational frequencies were scaled by 0.9649

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.