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Compare vibrational frequencies for two calculations for C2H4N2S2 (Ethanedithioamide)


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 Ag Ag   3530 3497 33.5 1.010   1.104 1.101 0.003 1.003   0.00 0.00 0.00            
2 Ag Ag   3395 3329 65.5 1.020   1.048 1.049 -0.001 0.999   0.00 0.00 0.00            
3 Ag Ag   1636 1579 56.4 1.036   1.425 1.817 -0.392 0.784   0.00 0.00 0.00            
4 Ag Ag   1402 1392 10.5 1.008   3.170 2.177 0.993 1.456   0.00 0.00 0.00            
5 Ag Ag   1332 1278 53.8 1.042   2.831 2.995 -0.164 0.945   0.00 0.00 0.00            
6 Ag Ag   947 923 24.3 1.026   1.906 1.934 -0.028 0.986   0.00 0.00 0.00            
7 Ag Ag   644 653 -9.2 0.986   6.868 6.686 0.182 1.027   0.00 0.00 0.00            
8 Ag Ag   408 409 -1.2 0.997   3.675 3.610 0.065 1.018   0.00 0.00 0.00            
9 Ag Ag   319 328 -8.4 0.974   13.448 10.242 3.206 1.313   0.00 0.00 0.00            
10 Au Au   639 617 21.8 1.035   1.068 1.051 0.017 1.016   0.45 4.25 -3.80 0.106          
11 Au Au   579 447 131.5 1.294   1.384 1.474 -0.090 0.939   507.43 405.53 101.91 1.251          
12 Au Au   384 368 16.6 1.045   3.368 2.903 0.464 1.160   25.92 58.97 -33.06 0.439          
13 Au Au   10i 13 -22.8 -0.788   7.620 8.870 -1.250 0.859   16.00 6.09 9.91 2.627          
14 Bg Bg   713 665 47.8 1.072   4.028 3.525 0.503 1.143   0.00 0.00 0.00            
15 Bg Bg   636 614 22.7 1.037   1.227 1.253 -0.025 0.980   0.00 0.00 0.00            
16 Bg Bg   551 422 128.7 1.305   1.208 1.237 -0.028 0.977   0.00 0.00 0.00            
17 Bu Bu   3531 3498 33.0 1.009   1.104 1.101 0.003 1.003   249.85 220.23 29.62 1.134          
18 Bu Bu   3399 3335 64.6 1.019   1.049 1.050 -0.001 0.999   302.47 269.31 33.16 1.123          
19 Bu Bu   1612 1541 70.6 1.046   1.292 1.478 -0.186 0.874   547.13 507.79 39.34 1.077          
20 Bu Bu   1381 1387 -6.0 0.996   3.931 2.948 0.983 1.333   567.44 299.54 267.90 1.894          
21 Bu Bu   1219 1185 33.9 1.029   1.678 1.876 -0.199 0.894   222.45 100.03 122.42 2.224          
22 Bu Bu   820 859 -38.4 0.955   3.923 3.192 0.731 1.229   185.76 38.19 147.57 4.864          
23 Bu Bu   453 443 9.6 1.022   3.316 3.179 0.138 1.043   1.04 0.69 0.35 1.513          
24 Bu Bu   274 276 -2.0 0.993   7.429 7.280 0.149 1.020   27.61 23.02 4.59 1.200          
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.