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

B3LYP/CEP-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' 3119 3021   20 A'   3001  
2 A' 3106 3007   72 A'   2935  
3 A' 1793 1736   -146 A'   1882  
4 A' 1518 1470   -5 A'   1475  
5 A' 1473 1427   -0 A'   1427  
6 A' 1329 1287   -32 A'   1319  
7 A' 1248 1208   9 A'   1199  
8 A' 1054 1021   -72 A'   1093  
9 A' 997 966   -39 A'   1005  
10 A' 887 859   -65 A'   924  
11 A' 876 849   -42 A'   891  
12 A' 719 696   -50 A'   746  
13 A' 462 447   -66 A'   513  
14 A" 3202 3100   72 A"   3028  
15 A" 3175 3075   75 A"   3000  
16 A" 1196 1158   -26 A"   1184  
17 A" 1114 1079   -60 A"   1139  
18 A" 1059 1026   -20 A"   1046  
19 A" 806 780   -10 A"   790  
20 A" 499 483   -7 A"   490  
21 A" 179 174   61 A"   113  
The calculated vibrational frequencies were scaled by 0.9684

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.