return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

B3PW91/6-31G*

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' 3120 2985   -16 A'   3001  
2 A' 3109 2974   39 A'   2935  
3 A' 1963 1878   -4 A'   1882  
4 A' 1547 1480   5 A'   1475  
5 A' 1479 1415   -12 A'   1427  
6 A' 1366 1307   -12 A'   1319  
7 A' 1238 1185   -14 A'   1199  
8 A' 1137 1087   -6 A'   1093  
9 A' 1036 991   -14 A'   1005  
10 A' 977 935   11 A'   924  
11 A' 910 871   -20 A'   891  
12 A' 759 726   -20 A'   746  
13 A' 496 474   -39 A'   513  
14 A" 3183 3045   17 A"   3028  
15 A" 3166 3029   29 A"   3000  
16 A" 1211 1158   -26 A"   1184  
17 A" 1169 1118   -21 A"   1139  
18 A" 1071 1024   -22 A"   1046  
19 A" 809 774   -16 A"   790  
20 A" 519 497   7 A"   490  
21 A" 184 176   63 A"   113  
The calculated vibrational frequencies were scaled by 0.9567

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.