return to home page

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

Compare vibrational frequencies for two calculations for CH2CHO (Vinyloxy 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)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   3101 3179 -78.7 0.975   1.121 1.122 -0.001 0.999   5.87 1.47 4.40 3.988
2 A' A'   3004 3058 -53.9 0.982   1.054 1.051 0.003 1.003   4.89 2.09 2.80 2.342
3 A' A'   2919 2817 102.4 1.036   1.086 1.089 -0.003 0.997   66.89 116.89 -50.00 0.572
4 A' A'   1450 1828 -377.2 0.794   1.277 10.212 -8.935 0.125   10.39 308.50 -298.11 0.034
5 A' A'   1400 1425 -24.2 0.983   1.259 1.218 0.041 1.033   6.86 13.95 -7.09 0.492
6 A' A'   1272 1386 -114.2 0.918   4.091 1.144 2.947 3.575   15.01 7.21 7.80 2.082
7 A' A'   1096 1095 1.8 1.002   3.096 2.473 0.622 1.252   16.12 57.88 -41.77 0.278
8 A' A'   953 911 42.4 1.047   1.789 2.023 -0.234 0.884   3.00 9.79 -6.79 0.306
9 A' A'   485 482 3.4 1.007   2.452 2.388 0.064 1.027   15.02 15.62 -0.60 0.962
10 A" A"   915 1016 -100.9 0.901   1.496 1.669 -0.174 0.896   0.06 5.85 -5.79 0.011
11 A" A"   709 635 74.0 1.116   1.259 1.244 0.016 1.013   47.17 46.15 1.02 1.022
12 A" A"   477 350 127.2 1.363   1.212 1.151 0.061 1.053   0.84 1.14 -0.31 0.733
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.