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Compare vibrational frequencies for two calculations for CH3CONH2 (Acetamide)


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   3563 3540 23.2 1.007   1.105 1.104 0.002 1.002   51.44 40.22 11.22 1.279          
2 A A   3448 3414 33.8 1.010   1.047 1.046 0.001 1.001   50.18 42.18 7.99 1.189          
3 A A   2997 3062 -65.2 0.979   1.102 1.103 -0.001 0.999   10.54 3.54 7.00 2.978          
4 A A   2943 3015 -72.1 0.976   1.101 1.102 -0.001 0.999   21.14 8.35 12.78 2.530          
5 A A   2889 2938 -48.4 0.984   1.041 1.038 0.003 1.003   8.94 4.83 4.11 1.852          
6 A A   1786 1722 64.6 1.037   9.127 8.001 1.126 1.141   439.78 251.69 188.10 1.747          
7 A A   1616 1572 44.2 1.028   1.226 1.250 -0.024 0.981   120.42 99.40 21.01 1.211          
8 A A   1464 1458 5.9 1.004   1.052 1.048 0.004 1.004   7.29 9.53 -2.24 0.765          
9 A A   1453 1452 0.5 1.000   1.065 1.058 0.007 1.007   8.15 11.50 -3.35 0.709          
10 A A   1404 1376 28.1 1.020   1.516 1.654 -0.138 0.917   72.26 83.78 -11.52 0.862          
11 A A   1315 1308 7.6 1.006   2.352 2.121 0.231 1.109   149.17 91.50 57.67 1.630          
12 A A   1116 1091 25.0 1.023   1.658 1.636 0.022 1.014   0.86 0.34 0.52 2.532          
13 A A   1051 1025 25.5 1.025   1.784 1.691 0.093 1.055   9.43 4.79 4.64 1.968          
14 A A   969 952 17.7 1.019   1.516 1.516 0.000 1.000   13.65 7.74 5.91 1.763          
15 A A   822 822 0.3 1.000   3.064 3.067 -0.003 0.999   0.88 1.68 -0.81 0.521          
16 A A   625 608 17.7 1.029   1.839 1.788 0.051 1.028   28.58 25.02 3.56 1.142          
17 A A   540 526 14.3 1.027   3.161 3.240 -0.079 0.976   24.75 19.65 5.10 1.259          
18 A A   497 491 6.4 1.013   1.287 1.364 -0.077 0.943   6.24 22.13 -15.89 0.282          
19 A A   403 400 2.4 1.006   2.294 2.250 0.045 1.020   4.34 7.01 -2.67 0.619          
20 A A   205 307 -102.0 0.668   1.228 1.243 -0.014 0.988   306.40 268.49 37.91 1.141          
21 A A   42 23 19.4 1.854   1.069 1.071 -0.002 0.998   0.70 0.21 0.48 3.246          
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.