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Compare vibrational frequencies for two calculations for C3H7+ (cyclopropane, protonated)


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 A' A'   3020 3051 -30.7 0.990   1.067 1.060 0.007 1.007   0.77 10.98 -10.22 0.070          
2 A' A'   3014 3038 -23.1 0.992   1.052 1.057 -0.006 0.995   14.80 14.90 -0.10 0.993          
3 A' A'   2990 3022 -31.4 0.990   1.074 1.064 0.010 1.010   10.82 17.72 -6.90 0.610          
4 A' A'   2887 2884 2.9 1.001   1.049 1.056 -0.007 0.993   19.44 58.73 -39.29 0.331          
5 A' A'   1554 1530 24.2 1.016   1.641 1.619 0.022 1.014   6.55 1.23 5.31 5.308          
6 A' A'   1454 1447 7.4 1.005   1.110 1.114 -0.004 0.996   16.58 19.10 -2.51 0.868          
7 A' A'   1426 1416 9.1 1.006   1.066 1.069 -0.003 0.997   9.71 9.24 0.47 1.051          
8 A' A'   1331 1313 18.5 1.014   1.176 1.352 -0.177 0.869   2.37 10.94 -8.57 0.217          
9 A' A'   1294 1293 1.1 1.001   1.589 1.380 0.209 1.152   16.91 7.55 9.36 2.239          
10 A' A'   1178 1140 37.9 1.033   1.298 1.290 0.008 1.007   13.71 9.82 3.90 1.397          
11 A' A'   1143 1129 14.4 1.013   1.199 1.150 0.049 1.042   13.34 19.48 -6.14 0.685          
12 A' A'   861 850 11.0 1.013   1.195 1.295 -0.101 0.922   37.20 28.72 8.48 1.295          
13 A' A'   463 515 -52.2 0.899   3.936 3.753 0.184 1.049   13.52 23.82 -10.29 0.568          
14 A' A'   220 387 -166.9 0.569   5.478 5.062 0.416 1.082   94.73 50.44 44.29 1.878          
15 A" A"   3122 3157 -35.2 0.989   1.122 1.122 0.000 1.000   30.87 39.42 -8.55 0.783          
16 A" A"   3105 3139 -34.4 0.989   1.126 1.127 -0.000 1.000   0.94 1.39 -0.46 0.671          
17 A" A"   3074 3122 -48.2 0.985   1.118 1.118 -0.000 1.000   9.11 19.63 -10.52 0.464          
18 A" A"   1427 1405 22.5 1.016   1.043 1.042 0.000 1.000   18.97 25.10 -6.13 0.756          
19 A" A"   1214 1197 16.3 1.014   1.415 1.396 0.019 1.014   0.19 0.67 -0.48 0.286          
20 A" A"   1056 1070 -14.2 0.987   1.045 1.070 -0.024 0.977   0.69 0.00 0.69 458.867          
21 A" A"   1010 1018 -8.1 0.992   1.270 1.267 0.003 1.002   1.56 3.10 -1.54 0.504          
22 A" A"   838 863 -24.7 0.971   1.047 1.042 0.005 1.005   1.76 3.03 -1.27 0.580          
23 A" A"   763 792 -29.1 0.963   1.008 1.011 -0.003 0.997   0.08 0.71 -0.63 0.117          
24 A" A"   95 128 -32.4 0.746   1.081 1.086 -0.005 0.996   1.53 4.59 -3.05 0.334          
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.