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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2974 -27 A' 3001  
2 A' 2951 16 A' 2935  
3 A' 1790 -92 A' 1882  
4 A' 1508 33 A' 1475  
5 A' 1461 34 A' 1427  
6 A' 1337 18 A' 1319  
7 A' 1261 62 A' 1199  
8 A' 1088 -5 A' 1093  
9 A' 978 -27 A' 1005  
10 A' 930 6 A' 924  
11 A' 886 -5 A' 891  
12 A' 725 -21 A' 746  
13 A' 468 -45 A' 513  
14 A" 3051 23 A" 3028  
15 A" 3017 17 A" 3000  
16 A" 1195 11 A" 1184  
17 A" 1129 -10 A" 1139  
18 A" 1074 28 A" 1046  
19 A" 791 1 A" 790  
20 A" 508 18 A" 490  
21 A" 166 53 A" 113  
The calculated vibrational frequencies were scaled by 0.9125

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.