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Compare vibrational frequencies for two calculations for Fe(CO)5 (Iron pentacarbonyl)


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   2198 1996 202.4 1.101   13.427 13.142 0.285 1.022   664.23 351.82 312.41 1.888          
2 A1 A1   2143 1800 343.6 1.191   13.403 13.187 0.216 1.016   253.63 495.38 -241.75 0.512          
3 A1 A1   443 741 -298.2 0.598   15.895 15.536 0.358 1.023   119.10 98.82 20.28 1.205          
4 A1 A1   332 595 -263.3 0.558   16.088 16.627 -0.538 0.968   31.94 81.33 -49.38 0.393          
5 A1 A1   235 561 -325.3 0.420   14.108 14.240 -0.132 0.991   42.05 146.56 -104.50 0.287          
6 A1 A1   89 92 -2.9 0.969   18.434 19.002 -0.568 0.970   0.02 0.45 -0.43 0.041          
7 A2 A2   258 461 -202.3 0.561   12.744 12.666 0.079 1.006   0.00 0.00 0.00            
8 B1 B1   465 614 -148.5 0.758   12.215 12.275 -0.060 0.995   0.00 0.00 0.00            
9 B1 B1   88 104 -15.8 0.847   15.629 15.531 0.097 1.006   0.00 0.00 0.00            
10 B2 B2   2070 2033 37.4 1.018   13.433 13.067 0.366 1.028   0.00 0.00 0.00            
11 B2 B2   354 621 -267.7 0.569   13.129 14.291 -1.162 0.919   0.00 0.00 0.00            
12 B2 B2   178 292 -114.2 0.610   13.535 14.269 -0.734 0.949   0.00 0.00 0.00            
13 B2 B2   53 193i 245.8 -0.274   14.878 13.312 1.566 1.118   0.00 0.00 0.00            
14 E E   2025 2111 -85.5 0.959   13.457 13.270 0.187 1.014   5260.14 403.63 4856.51 13.032          
15 E E   2025 2111 -85.5 0.959   13.457 13.270 0.187 1.014   5260.14 403.63 4856.51 13.032          
16 E E   481 760 -279.6 0.632   15.512 17.142 -1.630 0.905   13.70 866.80 -853.10 0.016          
17 E E   481 760 -279.6 0.632   15.512 17.142 -1.630 0.905   13.70 866.80 -853.10 0.016          
18 E E   427 581 -153.3 0.736   12.425 14.117 -1.693 0.880   78.15 60.27 17.88 1.297          
19 E E   427 581 -153.3 0.736   12.425 14.117 -1.693 0.880   78.15 60.27 17.88 1.297          
20 E E   335 555 -220.1 0.603   17.321 13.710 3.611 1.263   193.54 3.89 189.65 49.786          
21 E E   335 555 -220.1 0.603   17.321 13.710 3.611 1.263   193.54 3.89 189.65 49.785          
22 E E   286 404 -118.5 0.707   12.720 12.745 -0.025 0.998   1.07 0.30 0.77 3.559          
23 E E   286 404 -118.5 0.707   12.720 12.745 -0.025 0.998   1.07 0.30 0.77 3.560          
24 E E   90 115 -24.9 0.783   17.399 16.763 0.636 1.038   7.71 16.78 -9.07 0.459          
25 E E   90 115 -24.9 0.783   17.399 16.763 0.636 1.038   7.71 16.78 -9.08 0.459          
26 E E   70 70 0.3 1.005   15.451 15.952 -0.501 0.969   5.40 2.49 2.91 2.168          
27 E E   70 70 0.3 1.005   15.451 15.952 -0.501 0.969   5.40 2.49 2.91 2.168          
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.