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

mPW1PW91/aug-cc-pVDZ

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2995 -6 A' 3001  
2 A' 2983 48 A' 2935  
3 A' 1856 -26 A' 1882  
4 A' 1449 -26 A' 1475  
5 A' 1383 -44 A' 1427  
6 A' 1287 -32 A' 1319  
7 A' 1166 -33 A' 1199  
8 A' 1082 -11 A' 1093  
9 A' 995 -10 A' 1005  
10 A' 931 7 A' 924  
11 A' 876 -15 A' 891  
12 A' 728 -18 A' 746  
13 A' 477 -36 A' 513  
14 A" 3062 34 A" 3028  
15 A" 3046 46 A" 3000  
16 A" 1147 -37 A" 1184  
17 A" 1107 -32 A" 1139  
18 A" 1012 -34 A" 1046  
19 A" 763 -27 A" 790  
20 A" 497 7 A" 490  
21 A" 178 65 A" 113  
The calculated vibrational frequencies were scaled by 0.9583

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.