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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
  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   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 0.536 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 0.125 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
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.