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Compare vibrational frequencies for two calculations for C6H5 (phenyl)


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   3042 3082 -39.7 0.987   1.096 1.098 -0.002 0.998   6.74 0.62 6.12 10.889          
2 A1 A1   3031 3077 -46.1 0.985   1.091 1.097 -0.006 0.995   28.64 9.92 18.72 2.887          
3 A1 A1   3013 3049 -36.3 0.988   1.087 1.086 0.000 1.000   0.09 0.51 -0.43 0.168          
4 A1 A1   1473 1731 -258.8 0.851   2.884 7.504 -4.621 0.384   0.69 2.38 -1.70 0.288          
5 A1 A1   1422 1503 -81.5 0.946   1.975 2.569 -0.594 0.769   8.16 15.24 -7.08 0.535          
6 A1 A1   1109 1183 -74.5 0.937   1.293 1.080 0.213 1.197   0.04 0.04 -0.01 0.859          
7 A1 A1   978 1078 -99.7 0.907   2.531 1.466 1.064 1.726   1.47 16.18 -14.71 0.091          
8 A1 A1   953 1024 -71.4 0.930   3.902 6.303 -2.401 0.619   2.16 0.02 2.14 102.781          
9 A1 A1   889 933 -43.7 0.953   6.656 7.263 -0.607 0.916   0.18 0.61 -0.43 0.302          
10 A1 A1   575 621 -45.3 0.927   7.118 6.722 0.396 1.059   0.74 1.81 -1.07 0.410          
11 A2 A2   899 1040 -140.6 0.865   1.360 1.349 0.012 1.009   0.00 0.00 0.00            
12 A2 A2   764 919 -155.7 0.831   1.254 1.248 0.006 1.005   0.00 0.00 0.00            
13 A2 A2   363 442 -79.5 0.820   2.874 2.996 -0.122 0.959   0.00 0.00 0.00            
14 B1 B1   926 1021 -95.2 0.907   1.303 1.137 0.166 1.146   0.00 0.13 -0.13 0.002          
15 B1 B1   827 966 -139.0 0.856   1.322 1.279 0.043 1.034   0.75 0.74 0.01 1.009          
16 B1 B1   679 771 -91.9 0.881   1.320 1.152 0.168 1.146   77.08 96.44 -19.36 0.799          
17 B1 B1   616 677 -60.4 0.911   2.594 6.833 -4.239 0.380   14.01 1.13 12.88 12.374          
18 B1 B1   392 465 -73.4 0.842   3.575 3.743 -0.167 0.955   2.46 5.43 -2.97 0.454          
19 B2 B2   3037 3082 -45.3 0.985   1.093 1.097 -0.004 0.997   44.99 7.46 37.53 6.031          
20 B2 B2   3021 3057 -36.3 0.988   1.088 1.093 -0.005 0.996   4.99 9.79 -4.80 0.510          
21 B2 B2   1497 1783 -286.7 0.839   3.694 8.442 -4.748 0.438   0.79 7.94 -7.15 0.099          
22 B2 B2   1400 1493 -92.8 0.938   1.740 2.775 -1.035 0.627   5.78 9.17 -3.39 0.631          
23 B2 B2   1259 1295 -36.1 0.972   1.457 1.269 0.188 1.148   1.02 0.25 0.77 4.067          
24 B2 B2   1251 1202 49.5 1.041   3.748 1.301 2.447 2.881   0.06 0.10 -0.04 0.569          
25 B2 B2   1117 1132 -14.8 0.987   1.330 1.572 -0.242 0.846   0.17 3.21 -3.05 0.052          
26 B2 B2   1005 1062 -56.8 0.947   1.875 2.441 -0.565 0.768   0.58 5.93 -5.35 0.097          
27 B2 B2   572 599 -26.8 0.955   6.491 6.276 0.216 1.034   0.30 0.68 -0.38 0.441          
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.