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Compare vibrational frequencies for two calculations for C10H8 (Azulene)


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   3069 3082 -13.4 0.996   1.103 1.104 -0.001 0.999   27.07 8.50 18.57 3.184          
2 A1 A1   3043 3059 -15.6 0.995   1.089 1.089 0.000 1.000   10.24 6.43 3.81 1.593          
3 A1 A1   3028 3036 -7.7 0.997   1.094 1.094 0.000 1.000   39.38 24.50 14.88 1.607          
4 A1 A1   3004 3008 -3.9 0.999   1.090 1.088 0.003 1.003   11.31 5.47 5.85 2.069          
5 A1 A1   2992 2992 0.8 1.000   1.085 1.087 -0.002 0.998   0.13 0.44 -0.31 0.300          
6 A1 A1   1604 1578 26.6 1.017   6.539 8.209 -1.670 0.797   119.37 23.34 96.02 5.114          
7 A1 A1   1552 1520 32.4 1.021   3.072 3.204 -0.133 0.959   5.18 5.17 0.00 1.001          
8 A1 A1   1463 1432 30.9 1.022   2.429 2.672 -0.243 0.909   38.46 20.42 18.04 1.883          
9 A1 A1   1401 1375 26.4 1.019   2.784 2.298 0.487 1.212   194.18 65.34 128.83 2.972          
10 A1 A1   1265 1252 12.7 1.010   2.661 2.693 -0.033 0.988   1.29 0.25 1.04 5.148          
11 A1 A1   1209 1200 9.5 1.008   1.314 1.318 -0.004 0.997   0.00 1.53 -1.53 0.002          
12 A1 A1   1054 1041 12.1 1.012   1.551 1.528 0.023 1.015   4.68 4.39 0.29 1.066          
13 A1 A1   929 922 6.8 1.007   3.074 3.079 -0.006 0.998   1.33 0.66 0.67 2.010          
14 A1 A1   884 871 12.3 1.014   5.731 5.747 -0.017 0.997   4.91 3.14 1.77 1.563          
15 A1 A1   800 798 1.6 1.002   5.336 5.294 0.042 1.008   11.30 4.14 7.16 2.729          
16 A1 A1   656 645 10.6 1.016   5.244 5.188 0.056 1.011   0.80 1.06 -0.26 0.758          
17 A1 A1   396 388 7.5 1.019   6.934 6.941 -0.008 0.999   2.60 1.13 1.47 2.300          
18 A2 A2   1005 868 137.2 1.158   1.367 1.254 0.113 1.090   0.00 0.00 0.00            
19 A2 A2   873 798 74.6 1.094   1.398 1.245 0.153 1.123   0.00 0.00 0.00            
20 A2 A2   794 672 121.3 1.180   1.355 1.207 0.149 1.123   0.00 0.00 0.00            
21 A2 A2   698 545 152.6 1.280   3.376 9.638 -6.262 0.350   0.00 0.00 0.00            
22 A2 A2   421 382 39.2 1.103   3.124 3.632 -0.508 0.860   0.00 0.00 0.00            
23 A2 A2   160 137 23.7 1.173   3.869 3.991 -0.122 0.969   0.00 0.00 0.00            
24 B1 B1   1021 873 148.0 1.170   1.321 1.312 0.009 1.007   0.24 3.81 -3.57 0.062          
25 B1 B1   989 854 134.9 1.158   1.389 1.121 0.267 1.238   5.89 1.05 4.83 5.579          
26 B1 B1   952 797 155.0 1.194   1.368 1.225 0.143 1.116   0.00 9.58 -9.57 0.000          
27 B1 B1   778 697 81.1 1.116   1.284 1.238 0.046 1.037   130.54 82.48 48.06 1.583          
28 B1 B1   739 680 58.8 1.086   1.163 1.105 0.058 1.053   3.15 36.36 -33.21 0.087          
29 B1 B1   598 521 77.5 1.149   3.197 5.817 -2.620 0.550   3.47 0.48 2.99 7.210          
30 B1 B1   566 480 85.5 1.178   2.597 4.765 -2.169 0.545   8.08 0.06 8.02 128.252          
31 B1 B1   311 272 39.2 1.144   3.164 3.402 -0.238 0.930   9.15 6.59 2.56 1.388          
32 B1 B1   168 157 11.5 1.074   3.844 3.819 0.025 1.007   1.24 1.70 -0.46 0.730          
33 B2 B2   3058 3074 -15.3 0.995   1.095 1.095 0.000 1.000   21.56 8.36 13.20 2.579          
34 B2 B2   3020 3029 -9.8 0.997   1.093 1.091 0.001 1.001   52.96 23.67 29.29 2.237          
35 B2 B2   2997 2992 5.6 1.002   1.088 1.088 -0.000 1.000   9.99 17.99 -8.01 0.555          
36 B2 B2   1611 1649 -38.3 0.977   4.123 8.154 -4.031 0.506   10.13 18.56 -8.43 0.546          
37 B2 B2   1488 1567 -79.0 0.950   4.312 5.606 -1.294 0.769   13.73 5.26 8.48 2.613          
38 B2 B2   1456 1445 10.3 1.007   1.814 2.861 -1.046 0.634   22.48 1.34 21.14 16.763          
39 B2 B2   1391 1423 -31.6 0.978   1.887 2.445 -0.558 0.772   0.70 4.20 -3.50 0.167          
40 B2 B2   1287 1362 -75.4 0.945   1.295 1.730 -0.435 0.749   1.68 4.72 -3.05 0.355          
41 B2 B2   1266 1275 -9.1 0.993   1.484 1.310 0.174 1.133   9.43 4.77 4.65 1.974          
42 B2 B2   1191 1229 -38.3 0.969   1.521 1.311 0.209 1.160   2.24 10.22 -7.98 0.219          
43 B2 B2   1115 1155 -40.1 0.965   1.486 1.600 -0.114 0.928   0.10 0.22 -0.12 0.474          
44 B2 B2   1035 1058 -22.8 0.978   1.684 1.420 0.264 1.186   0.05 11.71 -11.66 0.004          
45 B2 B2   819 1021 -201.6 0.803   4.511 1.702 2.809 2.651   5.63 0.26 5.36 21.350          
46 B2 B2   510 740 -230.1 0.689   5.432 5.482 -0.050 0.991   0.00 0.09 -0.09 0.000          
47 B2 B2   325 474 -149.0 0.686   4.414 5.622 -1.207 0.785   0.76 1.94 -1.18 0.390          
48 B2 B2   541i 314 -855.7 -1.722   9.136 4.435 4.701 2.060   24.30 0.92 23.38 26.354          
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.