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Compare vibrational frequencies for two calculations for H2CNCH (methyleneaminomethylene)


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'   2984 3050 -66.1 0.978   1.051 1.047 0.003 1.003   0.82 5.87 -5.05 0.140          
2 A' A'   2884 3028 -143.9 0.952   1.088 1.104 -0.016 0.985   56.93 1.56 55.37 36.385          
3 A' A'   1854 1955 -101.2 0.948   8.672 7.505 1.167 1.156   138.34 327.23 -188.89 0.423          
4 A' A'   1499 1438 61.5 1.043   1.271 1.261 0.009 1.007   0.21 2.36 -2.14 0.090          
5 A' A'   1169 1160 8.4 1.007   3.318 3.535 -0.218 0.938   14.12 12.28 1.84 1.150          
6 A' A'   1008 765 243.0 1.318   1.373 1.430 -0.057 0.960   303.21 549.43 -246.22 0.552          
7 A' A'   900 557 343.4 1.617   1.319 1.232 0.087 1.071   56.37 126.71 -70.34 0.445          
8 A' A'   462 470 -7.8 0.983   3.269 3.549 -0.280 0.921   25.09 38.91 -13.82 0.645          
9 A" A"   3075 3163 -87.8 0.972   1.123 1.125 -0.002 0.998   14.76 1.52 13.24 9.718          
10 A" A"   1148 1099 48.5 1.044   1.342 1.378 -0.036 0.974   14.06 4.98 9.08 2.822          
11 A" A"   967 924 42.9 1.046   1.093 1.134 -0.041 0.964   7.44 9.57 -2.13 0.777          
12 A" A"   272 360 -88.0 0.756   3.735 3.078 0.657 1.214   6.28 4.05 2.23 1.550          
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.