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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
  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 A' A'   2904 2987 -83.7 0.972   1.074 1.079 -0.005 0.995   25.11 10.85 14.26 2.315          
2 A' A'   2829 2891 -62.1 0.979   1.057 1.052 0.005 1.005   8.97 2.09 6.88 4.285          
3 A' A'   2428 2511 -82.7 0.967   1.054 1.055 -0.001 0.999   125.39 99.13 26.27 1.265          
4 A' A'   1458 1458 -0.2 1.000   1.065 1.072 -0.007 0.993   1.71 2.97 -1.26 0.576          
5 A' A'   1336 1320 16.0 1.012   1.310 1.365 -0.055 0.959   48.31 65.63 -17.32 0.736          
6 A' A'   1218 1229 -11.6 0.991   1.176 1.175 0.002 1.001   53.60 28.97 24.63 1.850          
7 A' A'   1050 1066 -15.7 0.985   1.485 1.481 0.004 1.003   97.04 77.62 19.42 1.250          
8 A' A'   893 937 -44.2 0.953   2.501 2.315 0.186 1.080   11.13 10.86 0.26 1.024          
9 A' A'   590 564 26.4 1.047   1.132 1.132 0.000 1.000   1.56 0.43 1.13 3.647          
10 A" A"   2940 3035 -95.5 0.969   1.104 1.105 -0.001 0.999   32.21 12.99 19.22 2.479          
11 A" A"   2483 2584 -100.6 0.961   1.128 1.128 -0.000 1.000   204.68 150.76 53.92 1.358          
12 A" A"   1430 1425 4.1 1.003   1.041 1.040 0.001 1.001   3.19 4.48 -1.29 0.711          
13 A" A"   1036 1044 -8.5 0.992   1.457 1.465 -0.007 0.995   23.81 21.37 2.45 1.114          
14 A" A"   655 669 -14.0 0.979   1.052 1.050 0.002 1.002   2.20 0.65 1.55 3.396          
15 A" A"   102 126 -24.5 0.806   1.010 1.011 -0.001 0.999   0.75 1.54 -0.79 0.485          
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.