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 B4H10 (Tetraborane(10))


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

scale factors=0.8985, 0.943 -0.563 0.840 -0.332
  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   2540 2622 -82.0 0.969   1.121 1.101 0.020 1.018   196.14 68.86 2.849
2 A1 A1   2526 2600 -73.8 0.972   1.105 1.123 -0.017 0.984   14.07 37.02 0.380
3 A1 A1   2456 2509 -53.3 0.979   1.048 1.053 -0.005 0.995   62.01 43.27 1.433
4 A1 A1   2150 2194 -44.0 0.980   1.060 1.063 -0.003 0.998   55.98 10.22 5.478
5 A1 A1   1503 1536 -33.1 0.978   1.053 1.033 0.020 1.020   22.53 9.47 2.378
6 A1 A1   1147 1155 -8.9 0.992   1.100 1.104 -0.005 0.996   21.44 9.35 2.294
7 A1 A1   1022 1004 18.3 1.018   1.083 1.149 -0.066 0.943   0.11 3.26 0.034
8 A1 A1   822 842 -19.5 0.977   1.824 2.387 0.764   4.08 0.01 523.244
9 A1 A1   743 793 -50.1 0.937   3.003 2.163 1.388   0.17 1.08 0.161
10 A1 A1   647 682 -34.5 0.949   1.177 1.112 0.066 1.059   3.55 0.00 2732.077
11 A1 A1   482 575 -93.4 0.838   3.932 4.264 0.922   0.01 0.12 0.120
12 A1 A1   209 226 -16.9 0.925   1.747 1.708 0.039 1.023   4.91 7.76 0.632
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.