return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations > 2 calculations

Compare vibrational frequencies for two calculations for BF3+ (boron trifluoride cation)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.119 0.119 -0.276 -0.276
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1' A1'   837 798 39.5 1.050   18.998 18.998 0.000 1.000   0.00 0.00  
2 A2" A2"   516 518 -2.1 0.996   11.814 11.814 0.000 1.000   148.29 100.65 1.473
3 E' E'   1773 2153 -379.7 0.824   12.132 12.013 1.010   2476.38 7743.21 0.320
4 E' E'   1773 2153 -379.7 0.824   12.132 12.013 1.010   2476.38 7743.21 0.320
5 E' E'   386 394 -8.7 0.978   18.229 18.505 0.985   65.49 73.46 0.891
6 E' E'   386 394 -8.7 0.978   18.229 18.505 0.985   65.49 73.46 0.891
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.