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Compare vibrational frequencies for two calculations for CH3COCH2 (Acetonyl radical)


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'   3100 3175 -75.3 0.976   1.121 1.121 -0.001 0.999   5.32 2.57 2.75 2.071          
2 A' A'   3001 3065 -63.9 0.979   1.053 1.104 -0.051 0.954   7.20 4.64 2.56 1.551          
3 A' A'   2979 3054 -74.5 0.976   1.102 1.051 0.051 1.048   11.09 0.70 10.39 15.819          
4 A' A'   2883 2935 -51.6 0.982   1.039 1.037 0.002 1.002   11.26 0.26 11.00 43.349          
5 A' A'   1462 1985 -522.6 0.737   1.855 11.995 -10.140 0.155   35.82 775.10 -739.28 0.046          
6 A' A'   1457 1442 15.9 1.011   1.058 1.054 0.004 1.004   8.17 11.95 -3.78 0.684          
7 A' A'   1402 1417 -15.3 0.989   1.415 1.226 0.190 1.155   15.61 31.04 -15.43 0.503          
8 A' A'   1383 1360 23.3 1.017   2.053 1.370 0.682 1.498   2.69 47.00 -44.32 0.057          
9 A' A'   1217 1222 -5.3 0.996   2.881 2.683 0.198 1.074   55.22 102.87 -47.65 0.537          
10 A' A'   1033 1039 -5.8 0.994   1.787 1.602 0.185 1.115   1.95 7.03 -5.08 0.277          
11 A' A'   907 866 41.2 1.048   1.607 1.593 0.014 1.009   12.47 14.48 -2.01 0.861          
12 A' A'   796 783 12.3 1.016   3.258 3.440 -0.182 0.947   0.11 1.00 -0.89 0.108          
13 A' A'   505 507 -2.7 0.995   3.595 3.435 0.160 1.047   18.99 16.80 2.19 1.131          
14 A' A'   366 366 0.7 1.002   2.177 2.142 0.035 1.016   2.48 2.04 0.43 1.213          
15 A" A"   2933 3014 -81.1 0.973   1.102 1.101 0.001 1.001   24.16 5.08 19.08 4.757          
16 A" A"   1460 1448 11.9 1.008   1.047 1.050 -0.003 0.997   7.05 10.63 -3.58 0.663          
17 A" A"   1017 1011 6.2 1.006   1.562 1.837 -0.274 0.851   2.84 10.22 -7.38 0.278          
18 A" A"   679 620 58.7 1.095   1.438 1.657 -0.219 0.868   40.11 40.43 -0.32 0.992          
19 A" A"   489 498 -8.6 0.983   2.324 1.604 0.720 1.449   0.09 4.27 -4.18 0.020          
20 A" A"   407 252 155.1 1.617   1.043 1.042 0.001 1.001   0.34 0.00 0.34 568.833          
21 A" A"   60 97 -37.5 0.614   1.069 1.074 -0.004 0.996   0.06 0.00 0.06 31.944          
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.