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

MP2/CEP-31G

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' 3119 3014   13 A'   3001  
2 A' 3100 2996   61 A'   2935  
3 A' 1719 1661   -221 A'   1882  
4 A' 1537 1485   10 A'   1475  
5 A' 1501 1450   23 A'   1427  
6 A' 1312 1268   -51 A'   1319  
7 A' 1261 1219   20 A'   1199  
8 A' 1012 977   -116 A'   1093  
9 A' 985 951   -54 A'   1005  
10 A' 852 823   -101 A'   924  
11 A' 837 809   -82 A'   891  
12 A' 691 667   -79 A'   746  
13 A' 452 437   -76 A'   513  
14 A" 3217 3109   81 A"   3028  
15 A" 3188 3080   80 A"   3000  
16 A" 1214 1173   -11 A"   1184  
17 A" 1097 1060   -79 A"   1139  
18 A" 1067 1031   -15 A"   1046  
19 A" 822 794   4 A"   790  
20 A" 483 467   -23 A"   490  
21 A" 167 161   48 A"   113  
The calculated vibrational frequencies were scaled by 0.9663

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.