return to home page

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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3001 0 A' 3001  
2 A' 2996 61 A' 2935  
3 A' 1887 5 A' 1882  
4 A' 1472 -3 A' 1475  
5 A' 1404 -23 A' 1427  
6 A' 1245 -74 A' 1319  
7 A' 1187 -12 A' 1199  
8 A' 1011 -82 A' 1093  
9 A' 981 -24 A' 1005  
10 A' 864 -60 A' 924  
11 A' 854 -37 A' 891  
12 A' 711 -35 A' 746  
13 A' 464 -49 A' 513  
14 A" 3071 43 A" 3028  
15 A" 3055 55 A" 3000  
16 A" 1168 -16 A" 1184  
17 A" 1070 -69 A" 1139  
18 A" 1014 -32 A" 1046  
19 A" 777 -13 A" 790  
20 A" 497 7 A" 490  
21 A" 171 58 A" 113  
The calculated vibrational frequencies were scaled by 0.9836

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.