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Compare vibrational frequencies for two calculations for H5O2+ (Dihydroxonium ion)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.536 0.125
  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   3656 3582 74.1 1.021   1.089 1.086 0.002 1.002        
2 A A   3574 3490 84.5 1.024   1.045 1.045 0.000 1.000        
3 A A   1657 1657 0.1 1.000   1.085 1.074 0.011 1.010        
4 A A   1501 1523 -22.1 0.985   1.059 1.063 -0.004 0.996        
5 A A   567 569 -2.2 0.996   4.808 4.273 1.125        
6 A A   467 533 -66.4 0.875   1.159 1.196 -0.038 0.969        
7 A A   411 428 -17.2 0.960   1.114 1.110 0.004 1.004        
8 A A   157 147 9.2 1.062   1.029 1.035 -0.006 0.994        
9 B B   3655 3581 74.0 1.021   1.089 1.086 0.003 1.002        
10 B B   3563 3481 81.7 1.023   1.042 1.042 0.000 1.000        
11 B B   1700 1702 -2.2 0.999   1.091 1.088 0.002 1.002        
12 B B   1395 1367 28.1 1.021   1.062 1.067 -0.004 0.996        
13 B B   536 835 -299.5 0.641   1.200 1.075 1.117        
14 B B   464 519 -55.2 0.894   1.046 1.096 -0.050 0.955        
15 B B   631i 336 -967.0 -1.880   1.024 1.072 -0.048 0.955        
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.