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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
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   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   38.22 32.18 6.04 1.188          
2 A1 A1   2310 2399 -89.6 0.963   1.018 1.022 -0.004 0.996   85.06 45.79 39.27 1.858          
3 A1 A1   1095 1093 2.0 1.002   1.129 1.158 -0.028 0.975   42.69 20.12 22.57 2.122          
4 A1 A1   1020 1017 2.8 1.003   1.119 1.113 0.005 1.005   317.48 209.62 107.87 1.515          
5 A1 A1   380 508 -127.8 0.748   5.265 4.738 0.527 1.111   9.27 0.40 8.87 23.009          
6 A2 A2   201 244 -43.3 0.823   1.008 1.008 0.000 1.000   0.00 0.00 0.00            
7 E E   2428 2487 -59.6 0.976   1.046 1.111 -0.065 0.941   100.40 137.09 -36.69 0.732          
8 E E   2428 2487 -59.7 0.976   1.046 1.111 -0.065 0.941   99.99 137.09 -37.10 0.729          
9 E E   2368 2454 -85.6 0.965   1.115 1.048 0.066 1.063   149.92 10.84 139.09 13.834          
10 E E   2367 2454 -86.3 0.965   1.115 1.048 0.067 1.064   150.39 10.84 139.55 13.877          
11 E E   1139 1133 5.7 1.005   1.060 1.053 0.007 1.007   26.48 7.02 19.46 3.772          
12 E E   1139 1133 5.8 1.005   1.060 1.053 0.008 1.007   26.42 7.02 19.40 3.764          
13 E E   1124 1106 18.0 1.016   1.023 1.019 0.004 1.004   5.16 9.36 -4.20 0.551          
14 E E   1124 1106 18.1 1.016   1.022 1.019 0.004 1.004   5.22 9.36 -4.14 0.557          
15 E E   830 843 -13.2 0.984   1.270 1.309 -0.039 0.971   1.20 2.45 -1.25 0.489          
16 E E   830 843 -13.0 0.985   1.270 1.309 -0.039 0.971   1.19 2.45 -1.26 0.488          
17 E E   368 382 -14.0 0.963   1.048 1.046 0.002 1.001   4.55 1.47 3.08 3.094          
18 E E   369 382 -13.7 0.964   1.048 1.046 0.002 1.001   4.55 1.47 3.08 3.096          
scaled by     0.8985 0.943
19 08 20 15 07

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.