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

PBEPBE/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' 3034 3015   14 A'   3001  
2 A' 3019 3001   66 A'   2935  
3 A' 1847 1835   -47 A'   1882  
4 A' 1453 1445   -30 A'   1475  
5 A' 1389 1381   -46 A'   1427  
6 A' 1273 1265   -54 A'   1319  
7 A' 1160 1153   -46 A'   1199  
8 A' 1058 1051   -42 A'   1093  
9 A' 999 993   -12 A'   1005  
10 A' 890 885   -39 A'   924  
11 A' 871 866   -25 A'   891  
12 A' 720 716   -30 A'   746  
13 A' 472 469   -44 A'   513  
14 A" 3101 3082   54 A"   3028  
15 A" 3083 3065   65 A"   3000  
16 A" 1152 1145   -39 A"   1184  
17 A" 1102 1095   -44 A"   1139  
18 A" 1009 1003   -43 A"   1046  
19 A" 770 765   -25 A"   790  
20 A" 494 491   1 A"   490  
21 A" 183 182   69 A"   113  
The calculated vibrational frequencies were scaled by 0.9939

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.