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

B3LYP/CEP-121G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3079 2985   -16 A'   3001  
2 A' 3072 2978   43 A'   2935  
3 A' 1881 1824   -58 A'   1882  
4 A' 1529 1482   7 A'   1475  
5 A' 1468 1423   -4 A'   1427  
6 A' 1348 1307   -12 A'   1319  
7 A' 1223 1186   -13 A'   1199  
8 A' 1100 1066   -27 A'   1093  
9 A' 999 968   -37 A'   1005  
10 A' 934 906   -18 A'   924  
11 A' 881 854   -37 A'   891  
12 A' 741 718   -28 A'   746  
13 A' 481 467   -46 A'   513  
14 A" 3146 3049   21 A"   3028  
15 A" 3130 3034   34 A"   3000  
16 A" 1196 1159   -25 A"   1184  
17 A" 1153 1118   -21 A"   1139  
18 A" 1053 1021   -25 A"   1046  
19 A" 791 767   -23 A"   790  
20 A" 507 491   1 A"   490  
21 A" 178 172   59 A"   113  
The calculated vibrational frequencies were scaled by 0.9694

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.