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

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

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3010 9 A' 3001  
2 A' 3005 70 A' 2935  
3 A' 1810 -72 A' 1882  
4 A' 1462 -13 A' 1475  
5 A' 1405 -22 A' 1427  
6 A' 1265 -54 A' 1319  
7 A' 1163 -36 A' 1199  
8 A' 1028 -65 A' 1093  
9 A' 972 -33 A' 1005  
10 A' 861 -63 A' 924  
11 A' 830 -61 A' 891  
12 A' 708 -38 A' 746  
13 A' 461 -52 A' 513  
14 A" 3076 48 A" 3028  
15 A" 3061 61 A" 3000  
16 A" 1155 -29 A" 1184  
17 A" 1095 -44 A" 1139  
18 A" 1013 -33 A" 1046  
19 A" 773 -17 A" 790  
20 A" 494 4 A" 490  
21 A" 184 71 A" 113  
The calculated vibrational frequencies were scaled by 0.9981

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.