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Compare vibrational frequencies for two calculations for CH3BH2 (methylborane)


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

scale factors=0.8985, 0.943 0.186
  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'   2904 2987 -83.7 0.972   1.074 1.079 -0.005 0.995   25.11 10.85 2.315
2 A' A'   2829 2891 -62.1 0.979   1.057 1.052 0.005 1.005   8.97 2.09 4.285
3 A' A'   2428 2511 -82.7 0.967   1.054 1.055 -0.001 0.999   125.39 99.13 1.265
4 A' A'   1458 1458 -0.2 1.000   1.065 1.072 -0.007 0.993   1.71 2.97 0.576
5 A' A'   1336 1320 16.0 1.012   1.310 1.365 -0.055 0.959   48.31 65.63 0.736
6 A' A'   1218 1229 -11.6 0.991   1.176 1.175 0.002 1.001   53.60 28.97 1.850
7 A' A'   1050 1066 -15.7 0.985   1.485 1.481 0.004 1.003   97.04 77.62 1.250
8 A' A'   893 937 -44.2 0.953   2.501 2.315 1.080   11.13 10.86 1.024
9 A' A'   590 564 26.4 1.047   1.132 1.132 0.000 1.000   1.56 0.43 3.647
10 A" A"   2940 3035 -95.5 0.969   1.104 1.105 -0.001 0.999   32.21 12.99 2.479
11 A" A"   2483 2584 -100.6 0.961   1.128 1.128 -0.000 1.000   204.68 150.76 1.358
12 A" A"   1430 1425 4.1 1.003   1.041 1.040 0.001 1.001   3.19 4.48 0.711
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.