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

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

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2947 -54 A' 3001  
2 A' 2939 4 A' 2935  
3 A' 1896 14 A' 1882  
4 A' 1507 32 A' 1475  
5 A' 1441 14 A' 1427  
6 A' 1361 42 A' 1319  
7 A' 1233 34 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" 3000 -28 A" 3028  
15 A" 2985 -15 A" 3000  
16 A" 1190 6 A" 1184  
17 A" 1157 18 A" 1139  
18 A" 1064 18 A" 1046  
19 A" 780 -10 A" 790  
20 A" 521 31 A" 490  
21 A" 174 61 A" 113  
The calculated vibrational frequencies were scaled by 0.9104

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.