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 BH3NH3 (borane ammonia)


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

scale factors=0.8985, 0.943 0.247
  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   3318 3290 27.5 1.008   1.029 1.028 0.001 1.001   14.02 9.95 1.409
2 A1 A1   2300 2389 -89.4 0.963   1.020 1.022 -0.002 0.998   88.38 67.77 1.304
3 A1 A1   1333 1320 13.8 1.010   1.187 1.186 0.001 1.001   181.19 150.32 1.205
4 A1 A1   1150 1161 -11.7 0.990   1.140 1.153 -0.013 0.989   173.52 108.61 1.598
5 A1 A1   543 635 -91.8 0.855   4.967 4.720 1.052   34.66 14.29 2.426
6 A2 A2   228 255 -26.6 0.896   1.008 1.008 0.000 1.000   0.00 0.00  
7 E E   3430 3420 9.6 1.003   1.094 1.092 0.001 1.001   42.17 40.58 1.039
8 E E   3428 3420 8.0 1.002   1.094 1.092 0.001 1.001   42.13 40.58 1.038
9 E E   2340 2461 -120.5 0.951   1.118 1.119 -0.000 1.000   322.37 226.03 1.426
10 E E   2340 2461 -120.8 0.951   1.118 1.119 -0.000 1.000   322.40 226.03 1.426
11 E E   1651 1636 15.1 1.009   1.056 1.055 0.001 1.001   35.57 34.05 1.045
12 E E   1651 1636 15.3 1.009   1.056 1.055 0.001 1.001   35.56 34.05 1.044
13 E E   1162 1167 -4.7 0.996   1.076 1.066 0.009 1.009   16.16 5.80 2.789
14 E E   1162 1167 -4.6 0.996   1.076 1.066 0.009 1.009   16.17 5.80 2.790
15 E E   1017 1036 -19.0 0.982   1.301 1.327 -0.026 0.980   54.49 45.10 1.208
16 E E   1018 1036 -18.7 0.982   1.301 1.327 -0.026 0.980   54.52 45.10 1.209
17 E E   611 623 -11.6 0.981   1.044 1.045 -0.001 0.999   2.07 3.02 0.686
18 E E   612 623 -10.7 0.983   1.044 1.045 -0.001 0.999   2.05 3.02 0.679
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.