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Compare vibrational frequencies for two calculations for NH2COOH (Carbamic acid)


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'   3673 3593 79.8 1.022   1.066 1.107 -0.041 0.963   136.42 83.54 52.87 1.633          
2 A' A'   3592 3533 58.6 1.017   1.108 1.065 0.044 1.041   89.58 88.19 1.39 1.016          
3 A' A'   3472 3462 10.0 1.003   1.046 1.045 0.001 1.001   74.00 80.64 -6.64 0.918          
4 A' A'   1813 1787 25.8 1.014   8.088 8.168 -0.080 0.990   689.22 468.27 220.94 1.472          
5 A' A'   1606 1560 46.3 1.030   1.300 1.322 -0.021 0.984   165.83 147.98 17.85 1.121          
6 A' A'   1426 1391 35.2 1.025   2.870 2.744 0.126 1.046   189.15 133.74 55.42 1.414          
7 A' A'   1228 1187 41.1 1.035   1.586 1.480 0.107 1.072   228.06 211.00 17.05 1.081          
8 A' A'   1072 1040 32.1 1.031   1.659 1.735 -0.076 0.956   46.16 32.52 13.64 1.419          
9 A' A'   958 917 41.2 1.045   4.246 4.625 -0.380 0.918   20.08 43.42 -23.34 0.462          
10 A' A'   580 550 29.4 1.053   4.432 4.540 -0.108 0.976   49.97 36.87 13.10 1.355          
11 A' A'   479 463 15.9 1.034   2.737 2.718 0.019 1.007   6.49 6.59 -0.10 0.985          
12 A" A"   788 727 61.0 1.084   9.705 8.412 1.293 1.154   86.34 34.76 51.58 2.484          
13 A" A"   568 577 -9.2 0.984   1.048 1.058 -0.010 0.991   74.48 78.38 -3.90 0.950          
14 A" A"   488 466 21.8 1.047   1.108 1.103 0.005 1.005   79.90 67.79 12.11 1.179          
15 A" A"   144i 268i 124.2 0.537   1.226 1.241 -0.015 0.988   330.93 310.24 20.69 1.067          
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.