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Compare vibrational frequencies for two calculations for C6F6 (hexafluorobenzene)


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 A1g A1g   1507 1460 46.9 1.032   12.833 12.807 0.026 1.002   0.00 0.00 0.00            
2 A1g A1g   550 534 15.3 1.029   17.228 17.274 -0.047 0.997   0.00 0.00 0.00            
3 A2g A2g   769 731 38.6 1.053   12.663 12.657 0.006 1.000   0.00 0.00 0.00            
4 A2u A2u   219 201 18.5 1.092   13.996 13.996 0.000 1.000   12.17 6.09 6.08 1.999          
5 B1u B1u   1336 1283 52.4 1.041   12.759 12.847 -0.088 0.993   0.00 0.00 0.00            
6 B1u B1u   575 564 11.0 1.019   17.364 17.204 0.160 1.009   0.00 0.00 0.00            
7 B2g B2g   606 195 410.8 3.103   12.086 18.576 -6.491 0.651   0.00 0.00 0.00            
8 B2g B2g   182 222i 404.0 -0.821   18.788 12.175 6.613 1.543   0.00 0.00 0.00            
9 B2u B2u   1084 1365 -281.5 0.794   12.004 12.001 0.003 1.000   0.00 0.00 0.00            
10 B2u B2u   264 249 14.5 1.058   18.989 18.997 -0.008 1.000   0.00 0.00 0.00            
11 E1g E1g   392 347 44.5 1.128   12.663 12.657 0.006 1.000   0.00 0.00 0.00            
12 E1g E1g   392 347 44.5 1.128   12.663 12.657 0.006 1.000   0.00 0.00 0.00            
13 E1u E1u   1543 1495 48.6 1.032   12.363 12.352 0.011 1.001   390.03 310.26 79.77 1.257          
14 E1u E1u   1543 1495 48.6 1.032   12.363 12.352 0.011 1.001   390.03 310.26 79.77 1.257          
15 E1u E1u   998 966 32.6 1.034   14.226 14.243 -0.017 0.999   276.90 209.48 67.42 1.322          
16 E1u E1u   998 966 32.6 1.034   14.226 14.243 -0.017 0.999   276.90 209.48 67.42 1.322          
17 E1u E1u   306 292 13.5 1.046   17.781 17.779 0.002 1.000   2.71 1.66 1.04 1.628          
18 E1u E1u   306 292 13.5 1.046   17.781 17.779 0.002 1.000   2.71 1.66 1.04 1.628          
19 E2g E2g   1670 1618 52.0 1.032   12.056 12.051 0.005 1.000   0.00 0.00 0.00            
20 E2g E2g   1670 1618 52.0 1.032   12.056 12.051 0.005 1.000   0.00 0.00 0.00            
21 E2g E2g   1163 1127 35.8 1.032   13.695 13.699 -0.005 1.000   0.00 0.00 0.00            
22 E2g E2g   1163 1127 35.8 1.032   13.695 13.699 -0.005 1.000   0.00 0.00 0.00            
23 E2g E2g   434 419 14.5 1.035   16.060 16.089 -0.029 0.998   0.00 0.00 0.00            
24 E2g E2g   434 419 14.5 1.035   16.060 16.089 -0.029 0.998   0.00 0.00 0.00            
25 E2g E2g   258 241 16.7 1.069   18.622 18.585 0.036 1.002   0.00 0.00 0.00            
26 E2g E2g   258 241 16.7 1.069   18.622 18.585 0.036 1.002   0.00 0.00 0.00            
27 E2u E2u   627 533 93.2 1.175   12.198 12.223 -0.025 0.998   0.00 0.00 0.00            
28 E2u E2u   627 533 93.2 1.175   12.198 12.223 -0.025 0.998   0.00 0.00 0.00            
29 E2u E2u   137 128 8.6 1.068   18.524 18.466 0.057 1.003   0.00 0.00 0.00            
30 E2u E2u   137 128 8.6 1.068   18.524 18.466 0.057 1.003   0.00 0.00 0.00            
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.