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

BLYP/aug-cc-pVDZ

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' 3016 3010   9 A'   3001  
2 A' 3011 3005   70 A'   2935  
3 A' 1813 1810   -72 A'   1882  
4 A' 1464 1462   -13 A'   1475  
5 A' 1407 1405   -22 A'   1427  
6 A' 1267 1265   -54 A'   1319  
7 A' 1165 1163   -36 A'   1199  
8 A' 1030 1028   -65 A'   1093  
9 A' 974 972   -33 A'   1005  
10 A' 863 861   -63 A'   924  
11 A' 832 830   -61 A'   891  
12 A' 710 708   -38 A'   746  
13 A' 462 461   -52 A'   513  
14 A" 3082 3076   48 A"   3028  
15 A" 3066 3061   61 A"   3000  
16 A" 1157 1155   -29 A"   1184  
17 A" 1097 1095   -44 A"   1139  
18 A" 1015 1013   -33 A"   1046  
19 A" 774 773   -17 A"   790  
20 A" 495 494   4 A"   490  
21 A" 184 184   71 A"   113  
The calculated vibrational frequencies were scaled by 0.9981

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.