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Compare vibrational frequencies for two calculations for C(CH3)3 (Tert-butyl radical)


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   2899 2957 -57.9 0.980   1.075 1.082 -0.007 0.994   70.41 47.96 22.46 1.468          
2 A1 A1   2827 2870 -42.5 0.985   1.059 1.051 0.008 1.007   82.15 37.57 44.58 2.186          
3 A1 A1   1476 1468 8.0 1.005   1.052 1.053 -0.001 0.999   13.25 18.76 -5.51 0.706          
4 A1 A1   1417 1399 18.4 1.013   1.211 1.217 -0.005 0.996   1.38 1.72 -0.35 0.800          
5 A1 A1   1084 1090 -6.0 0.994   1.605 1.651 -0.045 0.973   0.52 0.00 0.52 1289.000          
6 A1 A1   719 746 -27.6 0.963   3.543 3.529 0.014 1.004   0.94 0.97 -0.03 0.972          
7 A1 A1   259 266 -7.0 0.974   2.339 2.239 0.101 1.045   2.57 3.65 -1.08 0.705          
8 A2 A2   2924 3000 -75.7 0.975   1.104 1.104 -0.000 1.000   0.00 0.00 0.00            
9 A2 A2   1456 1452 4.1 1.003   1.047 1.047 0.000 1.000   0.00 0.00 0.00            
10 A2 A2   949 943 5.4 1.006   1.206 1.209 -0.003 0.998   0.00 0.00 0.00            
11 A2 A2   128 153 -25.7 0.832   1.008 1.008 0.000 1.000   0.00 0.00 0.00            
12 E E   2931 3004 -72.7 0.976   1.103 1.103 0.000 1.000   71.76 36.71 35.05 1.955          
13 E E   2931 3004 -72.7 0.976   1.103 1.103 0.000 1.000   71.76 36.71 35.05 1.955          
14 E E   2894 2957 -63.2 0.979   1.077 1.083 -0.006 0.995   20.56 10.14 10.42 2.027          
15 E E   2894 2957 -63.2 0.979   1.077 1.083 -0.006 0.995   20.56 10.14 10.42 2.027          
16 E E   2820 2865 -45.6 0.984   1.057 1.050 0.007 1.006   30.54 26.06 4.49 1.172          
17 E E   2820 2865 -45.6 0.984   1.057 1.050 0.007 1.006   30.54 26.06 4.49 1.172          
18 E E   1474 1473 1.4 1.001   1.055 1.062 -0.007 0.993   2.29 3.13 -0.84 0.731          
19 E E   1474 1473 1.4 1.001   1.055 1.062 -0.007 0.993   2.29 3.13 -0.84 0.731          
20 E E   1458 1451 7.8 1.005   1.055 1.059 -0.004 0.996   1.85 2.98 -1.13 0.621          
21 E E   1458 1451 7.8 1.005   1.055 1.059 -0.004 0.996   1.85 2.98 -1.13 0.621          
22 E E   1396 1378 18.8 1.014   1.308 1.357 -0.049 0.964   2.19 6.53 -4.33 0.336          
23 E E   1396 1378 18.8 1.014   1.308 1.357 -0.049 0.964   2.19 6.53 -4.33 0.336          
24 E E   1253 1273 -20.0 0.984   2.657 2.717 -0.059 0.978   5.24 4.83 0.41 1.084          
25 E E   1253 1273 -20.0 0.984   2.657 2.717 -0.059 0.978   5.24 4.83 0.41 1.084          
26 E E   978 989 -11.7 0.988   1.624 1.593 0.031 1.020   1.60 2.29 -0.69 0.698          
27 E E   978 989 -11.7 0.988   1.624 1.593 0.031 1.020   1.60 2.29 -0.69 0.698          
28 E E   923 917 5.3 1.006   1.280 1.245 0.035 1.028   0.02 0.17 -0.15 0.140          
29 E E   923 917 5.3 1.006   1.280 1.245 0.035 1.028   0.02 0.17 -0.15 0.140          
30 E E   357 365 -8.0 0.978   2.099 2.050 0.050 1.024   0.11 0.04 0.07 2.798          
31 E E   357 365 -8.0 0.978   2.099 2.050 0.050 1.024   0.11 0.04 0.07 2.798          
32 E E   141 155 -13.3 0.914   1.077 1.080 -0.003 0.997   0.02 0.00 0.02 66.000          
33 E E   141 155 -13.3 0.914   1.077 1.080 -0.003 0.997   0.02 0.00 0.02 66.000          
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.