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

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

HF/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2939 -62 A' 3001  
2 A' 2931 -4 A' 2935  
3 A' 1898 16 A' 1882  
4 A' 1505 30 A' 1475  
5 A' 1439 12 A' 1427  
6 A' 1360 41 A' 1319  
7 A' 1232 33 A' 1199  
8 A' 1138 45 A' 1093  
9 A' 1000 -5 A' 1005  
10 A' 976 52 A' 924  
11 A' 882 -9 A' 891  
12 A' 753 7 A' 746  
13 A' 496 -17 A' 513  
14 A" 2993 -35 A" 3028  
15 A" 2977 -23 A" 3000  
16 A" 1189 5 A" 1184  
17 A" 1157 18 A" 1139  
18 A" 1062 16 A" 1046  
19 A" 778 -12 A" 790  
20 A" 522 32 A" 490  
21 A" 174 61 A" 113  
The calculated vibrational frequencies were scaled by 0.9086

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.