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Compare vibrational frequencies for two calculations for HNO+ (Nitrosyl hydride cation)


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'   2833 5001 -2167.9 0.566   1.075 12.433 -11.358 0.086   275.34 15141.45 -14866.12 0.018          
2 A' A'   1830 2796 -966.0 0.654   10.041 1.063 8.978 9.446   34.70 396.09 -361.39 0.088          
3 A' A'   952 644 307.7 1.477   1.254 1.266 -0.012 0.990   343.31 736.17 -392.85 0.466          
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.