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)

HF/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' 3303 2982   -19 A'   3001  
2 A' 3269 2952   17 A'   2935  
3 A' 2020 1824   -58 A'   1882  
4 A' 1678 1515   40 A'   1475  
5 A' 1616 1459   32 A'   1427  
6 A' 1472 1329   10 A'   1319  
7 A' 1402 1266   67 A'   1199  
8 A' 1199 1083   -10 A'   1093  
9 A' 1068 965   -40 A'   1005  
10 A' 1005 908   -16 A'   924  
11 A' 960 866   -25 A'   891  
12 A' 808 730   -16 A'   746  
13 A' 525 474   -39 A'   513  
14 A" 3378 3050   22 A"   3028  
15 A" 3329 3006   6 A"   3000  
16 A" 1328 1199   15 A"   1184  
17 A" 1242 1122   -17 A"   1139  
18 A" 1193 1077   31 A"   1046  
19 A" 883 798   8 A"   790  
20 A" 559 505   15 A"   490  
21 A" 192 174   61 A"   113  
The calculated vibrational frequencies were scaled by 0.9029

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.