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Compare vibrational frequencies for two calculations for C6H4F2 (1,4-difluorobenzene)


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 Ag Ag   3065 3084 -18.5 0.994   1.097 1.097 -0.000 1.000   0.00 0.00 0.00     257.48 246.43 11.06 1.045
2 Ag Ag   1643 1596 47.5 1.030   6.039 6.555 -0.516 0.921   0.00 0.00 0.00       6.95    
3 Ag Ag   1262 1239 23.0 1.019   10.646 10.336 0.311 1.030   0.00 0.00 0.00     17.72 13.81 3.91 1.283
4 Ag Ag   1132 1121 11.2 1.010   1.123 1.110 0.013 1.012   0.00 0.00 0.00       8.85    
5 Ag Ag   841 828 12.6 1.015   6.629 6.634 -0.005 0.999   0.00 0.00 0.00     31.64 30.09 1.55 1.051
6 Ag Ag   439 429 10.3 1.024   13.345 13.299 0.046 1.003   0.00 0.00 0.00       4.46    
7 Au Au   973 831 141.5 1.170   1.328 1.240 0.088 1.071   0.00 0.00 0.00     0.00 0.00 0.00  
8 Au Au   428 393 35.1 1.089   3.099 3.712 -0.613 0.835   0.00 0.00 0.00       0.00    
9 B1g B1g   827 751 76.1 1.101   1.243 1.243 0.000 1.000   0.00 0.00 0.00     2.93 5.22 -2.29 0.562
10 B1u B1u   3051 3071 -20.4 0.993   1.090 1.090 0.001 1.001   8.18 2.88 5.29 2.836     0.00    
11 B1u B1u   1527 1487 40.7 1.027   2.989 3.056 -0.066 0.978   286.17 245.88 40.29 1.164   0.00 0.00 0.00  
12 B1u B1u   1226 1190 36.7 1.031   2.819 2.659 0.160 1.060   189.87 144.04 45.83 1.318     0.00    
13 B1u B1u   998 983 15.2 1.015   2.404 2.497 -0.093 0.963   2.33 3.89 -1.55 0.600   0.00 0.00 0.00  
14 B1u B1u   724 711 12.6 1.018   6.271 6.239 0.032 1.005   60.55 48.46 12.09 1.250     0.00    
15 B2g B2g   948 800 147.9 1.185   1.339 1.066 0.273 1.256   0.00 0.00 0.00     1.58 2.40 -0.82 0.658
16 B2g B2g   690 478 211.2 1.442   3.914 12.089 -8.175 0.324   0.00 0.00 0.00       2.24    
17 B2g B2g   377 342 34.9 1.102   7.489 8.679 -1.190 0.863   0.00 0.00 0.00     4.74 2.53 2.21 1.873
18 B2u B2u   3064 3083 -19.0 0.994   1.097 1.097 0.000 1.000   4.71 0.11 4.59 41.564     0.00    
19 B2u B2u   1413 1398 15.2 1.011   3.251 4.949 -1.699 0.657   0.15 0.68 -0.52 0.228   0.00 0.00 0.00  
20 B2u B2u   1147 1367 -220.1 0.839   3.692 6.004 -2.312 0.615   0.66 0.25 0.41 2.630     0.00    
21 B2u B2u   1052 1065 -13.1 0.988   1.648 1.225 0.423 1.345   18.87 12.83 6.04 1.470   0.00 0.00 0.00  
22 B2u B2u   337 327 9.9 1.030   11.758 11.696 0.062 1.005   6.00 4.87 1.13 1.232     0.00    
23 B3g B3g   3053 3074 -21.0 0.993   1.092 1.090 0.001 1.001   0.00 0.00 0.00     118.58 113.83 4.75 1.042
24 B3g B3g   1627 1589 38.5 1.024   7.439 8.026 -0.587 0.927   0.00 0.00 0.00       5.39    
25 B3g B3g   1279 1243 35.4 1.028   1.290 1.273 0.017 1.013   0.00 0.00 0.00     1.12 2.11 -0.99 0.531
26 B3g B3g   628 611 17.0 1.028   7.209 7.229 -0.020 0.997   0.00 0.00 0.00       7.17    
27 B3g B3g   435 417 18.2 1.044   4.820 4.834 -0.014 0.997   0.00 0.00 0.00     0.03 0.12 -0.09 0.271
28 B3u B3u   856 764 91.9 1.120   1.635 1.544 0.091 1.059   109.96 96.44 13.51 1.140     0.00    
29 B3u B3u   516 472 43.4 1.092   2.450 2.684 -0.235 0.913   8.63 8.17 0.46 1.057   0.00 0.00 0.00  
30 B3u B3u   162 151 10.3 1.068   11.577 11.610 -0.033 0.997   2.59 1.60 0.99 1.615     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.