return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) 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 SiH5+ (Silane, protonated)


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

scale factors=0.8985, 0.943
  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 A' A'   3933 3930 2.9 1.001   1.008 1.008 -0.000 1.000   150.03 141.77 1.058
2 A' A'   2302 2332 -30.7 0.987   1.060 1.059 0.000 1.000   14.26 5.86 2.434
3 A' A'   2248 2272 -23.9 0.989   1.009 1.009 -0.000 1.000   0.80 0.81 0.983
4 A' A'   907 984 -76.3 0.922   1.050 1.010 0.040 1.039   97.60 56.36 1.732
5 A' A'   857 903 -45.8 0.949   1.053 1.047 0.005 1.005   117.93 59.91 1.969
6 A' A'   853 868 -14.9 0.983   1.016 1.034 -0.018 0.983   70.99 48.27 1.471
7 A' A'   606 694 -88.4 0.873   1.036 1.123 -0.087 0.923   8.37 172.58 0.048
8 A' A'   514 644 -130.6 0.797   1.117 1.060 0.057 1.053   191.57 31.09 6.162
9 A" A"   2306 2339 -33.7 0.986   1.060 1.060 0.000 1.000   19.63 9.38 2.094
10 A" A"   906 900 5.6 1.006   1.052 1.050 0.003 1.003   99.36 68.41 1.452
11 A" A"   603 658 -55.1 0.916   1.034 1.038 -0.004 0.996   3.59 4.27 0.841
12 A" A"   40 57 -17.1 0.701   1.008 1.009 -0.000 1.000   0.10 0.04 2.448
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.