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

wB97X-D/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' 3116 2979   -22 A'   3001  
2 A' 3108 2971   36 A'   2935  
3 A' 1961 1875   -7 A'   1882  
4 A' 1521 1454   -21 A'   1475  
5 A' 1452 1388   -39 A'   1427  
6 A' 1363 1303   -16 A'   1319  
7 A' 1240 1186   -13 A'   1199  
8 A' 1146 1095   2 A'   1093  
9 A' 1033 987   -18 A'   1005  
10 A' 987 944   20 A'   924  
11 A' 908 868   -23 A'   891  
12 A' 767 733   -13 A'   746  
13 A' 503 481   -32 A'   513  
14 A" 3181 3041   13 A"   3028  
15 A" 3166 3026   26 A"   3000  
16 A" 1211 1158   -26 A"   1184  
17 A" 1165 1114   -25 A"   1139  
18 A" 1068 1021   -25 A"   1046  
19 A" 801 766   -24 A"   790  
20 A" 518 496   6 A"   490  
21 A" 172 164   51 A"   113  
The calculated vibrational frequencies were scaled by 0.956

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.