return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for F2CCCF2 (tetrafluoroallene)

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1499 -61 A1 1560  
2 A1 687 -47 A1 734  
3 A1 364 -34 A1 398  
4 B1 145 -20 B1 165  
5 B2 2038 -14 B2 2052  
6 B2 989 -41 B2 1030  
7 B2 542 -39 B2 581  
8 E 1208 -40 E 1248  
9 E 533 -80 E 613  
10 E 502 -48 E 550  
11 E 53 -37 E 90  
The calculated vibrational frequencies were scaled by 0.9494

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.