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

BLYP/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' 3002 3007   6 A'   3001  
2 A' 2988 2992   57 A'   2935  
3 A' 1852 1855   -27 A'   1882  
4 A' 1449 1451   -24 A'   1475  
5 A' 1386 1388   -39 A'   1427  
6 A' 1279 1281   -38 A'   1319  
7 A' 1170 1172   -27 A'   1199  
8 A' 1039 1041   -52 A'   1093  
9 A' 978 980   -25 A'   1005  
10 A' 870 872   -52 A'   924  
11 A' 847 848   -43 A'   891  
12 A' 717 718   -28 A'   746  
13 A' 464 465   -48 A'   513  
14 A" 3062 3067   39 A"   3028  
15 A" 3043 3048   48 A"   3000  
16 A" 1152 1154   -30 A"   1184  
17 A" 1095 1097   -42 A"   1139  
18 A" 1011 1012   -34 A"   1046  
19 A" 772 773   -17 A"   790  
20 A" 494 495   5 A"   490  
21 A" 180 180   67 A"   113  
The calculated vibrational frequencies were scaled by 1.0016

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.