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Compare vibrational frequencies for two calculations for S4N4 (Tetrasulfur tetranitride)


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

scale factors=0.8985, 0.943 1.336 -5.814 1.098 0.591 0.184 -1.760 1.901 0.166 1.799 1.799 -4.503 -4.503 11.669 11.669 -8.843 -8.843
  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 A1 A1   740 597 143.3 1.240   15.807 14.471 1.092   0.00 0.00  
2 A1 A1   581 507 73.9 1.146   26.009 31.823 0.817   0.00 0.00  
3 A1 A1   220 132 88.3 1.670   31.003 29.906 1.037   0.00 0.00  
4 A2 A2   785 623 162.3 1.261   16.177 15.586 1.038   0.00 0.00  
5 A2 A2   294 99 195.2 2.971   16.006 15.822 1.012   0.00 0.00  
6 B1 B1   748 623 125.2 1.201   18.271 20.031 0.912   0.00 0.00  
7 B1 B1   366 264 101.4 1.384   20.851 18.951 1.100   0.00 0.00  
8 B2 B2   986 892 94.0 1.105   15.747 15.821 -0.074 0.995   152.06 29.46 5.161
9 B2 B2   577 477 99.4 1.208   15.109 15.081 0.028 1.002   132.16 76.65 1.724
10 B2 B2   176 135 40.6 1.301   31.068 30.902 1.005   2.24 0.98 2.289
11 E E   741 2018 -1276.7 0.367   18.134 16.335 1.110   98.67 18739.56 0.005
12 E E   741 2018 -1276.7 0.367   18.134 16.335 1.110   98.67 18739.56 0.005
13 E E   700 759 -59.2 0.922   14.745 19.248 0.766   107.03 201.38 0.532
14 E E   700 759 -59.2 0.922   14.745 19.248 0.766   107.03 201.38 0.532
15 E E   545 492 53.6 1.109   26.066 14.397 1.811   1.73 166.71 0.010
16 E E   545 492 53.6 1.109   26.066 14.397 1.810   1.73 166.71 0.010
17 E E   319 408 -88.8 0.782   16.512 25.355 0.651   84.34 0.51 165.693
18 E E   319 408 -88.8 0.782   16.512 25.355 0.651   84.34 0.51 165.693
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.