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Compare vibrational frequencies for two calculations for BH3PH3 (borane phosphine)


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

scale factors=0.8985, 0.943 0.527
  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   2423 2440 -16.2 0.993   1.027 1.027 -0.000 1.000   38.25 32.18 1.189
2 A1 A1   2310 2399 -89.6 0.963   1.018 1.022 -0.004 0.996   85.06 45.79 1.858
3 A1 A1   1096 1093 2.1 1.002   1.129 1.158 -0.028 0.975   42.94 20.12 2.134
4 A1 A1   1020 1017 2.8 1.003   1.119 1.113 0.005 1.005   317.48 209.62 1.515
5 A1 A1   380 508 -128.0 0.748   5.265 4.738 1.111   9.28 0.40 23.025
6 A2 A2   201 244 -43.3 0.823   1.008 1.008 0.000 1.000   0.00 0.00  
7 E E   2428 2487 -59.7 0.976   1.046 1.111 -0.065 0.941   99.99 137.09 0.729
8 E E   2428 2487 -59.7 0.976   1.046 1.111 -0.065 0.941   99.99 137.09 0.729
9 E E   2367 2454 -86.3 0.965   1.115 1.048 0.067 1.064   150.39 10.84 13.877
10 E E   2367 2454 -86.3 0.965   1.115 1.048 0.067 1.064   150.39 10.84 13.877
11 E E   1139 1133 5.8 1.005   1.060 1.053 0.008 1.007   26.42 7.02 3.764
12 E E   1139 1133 5.8 1.005   1.060 1.053 0.008 1.007   26.42 7.02 3.764
13 E E   1124 1106 18.1 1.016   1.022 1.019 0.004 1.004   5.22 9.36 0.557
14 E E   1124 1106 18.1 1.016   1.022 1.019 0.004 1.004   5.22 9.36 0.557
15 E E   830 843 -13.0 0.985   1.270 1.309 -0.039 0.971   1.19 2.45 0.488
16 E E   830 843 -13.0 0.985   1.270 1.309 -0.039 0.971   1.19 2.45 0.488
17 E E   369 382 -13.7 0.964   1.048 1.046 0.002 1.001   4.55 1.47 3.096
18 E E   369 382 -13.7 0.964   1.048 1.046 0.002 1.001   4.55 1.47 3.096
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.