return to home page

IV.C.1. (XIII.D.1.)

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2998 -3 A' 3001  
2 A' 2981 46 A' 2935  
3 A' 1743 -139 A' 1882  
4 A' 1484 9 A' 1475  
5 A' 1440 13 A' 1427  
6 A' 1293 -26 A' 1319  
7 A' 1215 16 A' 1199  
8 A' 1019 -74 A' 1093  
9 A' 968 -37 A' 1005  
10 A' 857 -67 A' 924  
11 A' 850 -41 A' 891  
12 A' 696 -50 A' 746  
13 A' 450 -63 A' 513  
14 A" 3079 51 A" 3028  
15 A" 3047 47 A" 3000  
16 A" 1168 -16 A" 1184  
17 A" 1093 -46 A" 1139  
18 A" 1037 -9 A" 1046  
19 A" 783 -7 A" 790  
20 A" 484 -6 A" 490  
21 A" 169 56 A" 113  
The calculated vibrational frequencies were scaled by 0.9745

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.