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

BLYP/6-311G*

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' 3008 3000   -1 A'   3001  
2 A' 3003 2996   61 A'   2935  
3 A' 1848 1843   -39 A'   1882  
4 A' 1495 1491   16 A'   1475  
5 A' 1436 1433   6 A'   1427  
6 A' 1295 1292   -27 A'   1319  
7 A' 1190 1187   -12 A'   1199  
8 A' 1034 1031   -62 A'   1093  
9 A' 976 973   -32 A'   1005  
10 A' 868 866   -58 A'   924  
11 A' 838 836   -55 A'   891  
12 A' 719 717   -29 A'   746  
13 A' 468 467   -46 A'   513  
14 A" 3067 3060   32 A"   3028  
15 A" 3050 3042   42 A"   3000  
16 A" 1177 1174   -10 A"   1184  
17 A" 1121 1118   -21 A"   1139  
18 A" 1035 1032   -14 A"   1046  
19 A" 787 785   -5 A"   790  
20 A" 501 500   10 A"   490  
21 A" 182 181   68 A"   113  
The calculated vibrational frequencies were scaled by 0.9975

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.