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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for N2O3 (Dinitrogen trioxide)

A = HF/6-31G*

B = MP2FC/6-31G*

  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   1889 1757 132.2 1.075   14.853 14.611 0.241 1.017   247.40 169.37 78.03 1.461
2 A' A'   1774 1690 84.0 1.050   14.566 14.847 -0.281 0.981   669.73 235.36 434.37 2.846
3 A' A'   1448 1246 202.5 1.163   15.129 15.246 -0.116 0.992   131.20 291.17 -159.97 0.451
4 A' A'   834 725 109.2 1.151   15.116 15.166 -0.051 0.997   2.97 118.50 -115.53 0.025
5 A' A'   780 581 199.1 1.343   14.909 14.779 0.130 1.009   78.22 2.99 75.23 26.163
6 A' A'   403 293 110.3 1.377   14.974 15.432 -0.458 0.970   50.59 2.12 48.47 23.852
7 A' A'   335 169 166.2 1.984   15.827 15.356 0.471 1.031   1.26 0.56 0.70 2.248
8 A" A"   617 405 211.4 1.521   14.350 14.373 -0.022 0.998   28.92 3.99 24.94 7.253
9 A" A"   103 164 -60.7 0.630   14.927 15.089 -0.162 0.989   1.66 0.14 1.51 11.731
scaled by     0.8985 0.943

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.