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Compare vibrational frequencies for two calculations for H2OO (water oxide)


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'   3629 3439 189.7 1.055   1.045 1.044 0.001 1.001   103.90 83.07 20.83 1.251   61.01 58.40 2.61 1.045
2 A' A'   1615 1582 33.0 1.021   1.080 1.076 0.004 1.004   118.46 105.74 12.72 1.120   4.34 5.64 -1.31 0.769
3 A' A'   769 918 -149.2 0.837   1.148 1.304 -0.156 0.881   261.72 96.78 164.95 2.704   1.43 6.15 -4.72 0.232
4 A' A'   468 732 -264.8 0.638   12.402 5.615 6.787 2.209   109.12 117.14 -8.03 0.931   1.78 9.64 -7.86 0.184
5 A" A"   3733 3561 172.1 1.048   1.086 1.086 0.000 1.000   197.61 180.74 16.87 1.093   32.37 29.50 2.88 1.097
6 A" A"   794 897 -102.7 0.885   1.082 1.085 -0.003 0.997   4.04 0.75 3.29 5.380   4.82 6.63 -1.81 0.727
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.