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Compare vibrational frequencies for two calculations for C6H5CH3 (toluene)


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'   3041 3060 -18.6 0.994   1.099 1.099 -0.000 1.000   22.76 14.74 8.02 1.544          
2 A' A'   3021 3041 -20.2 0.993   1.092 1.091 0.002 1.001   14.65 3.64 11.01 4.023          
3 A' A'   3007 3026 -19.6 0.994   1.087 1.087 -0.001 0.999   9.89 8.20 1.68 1.205          
4 A' A'   2926 2997 -71.5 0.976   1.098 1.102 -0.003 0.997   33.14 15.10 18.04 2.195          
5 A' A'   2876 2922 -46.0 0.984   1.040 1.036 0.004 1.004   38.17 21.82 16.35 1.749          
6 A' A'   1629 1589 40.4 1.025   5.314 5.829 -0.515 0.912   7.59 3.79 3.80 2.003          
7 A' A'   1503 1470 32.7 1.022   2.214 2.315 -0.101 0.956   16.49 14.02 2.47 1.176          
8 A' A'   1470 1460 9.5 1.007   1.050 1.049 0.001 1.001   4.41 6.38 -1.98 0.690          
9 A' A'   1408 1385 22.9 1.017   1.250 1.258 -0.008 0.994   0.51 0.47 0.04 1.089          
10 A' A'   1190 1193 -2.4 0.998   2.675 2.762 -0.088 0.968   0.46 0.14 0.32 3.288          
11 A' A'   1170 1165 5.3 1.005   1.200 1.137 0.063 1.055   0.32 0.09 0.22 3.357          
12 A' A'   1054 1021 32.7 1.032   1.539 1.424 0.115 1.081   6.63 7.32 -0.69 0.906          
13 A' A'   1017 1010 7.2 1.007   2.289 2.254 0.034 1.015   1.57 2.09 -0.52 0.753          
14 A' A'   1007 966 41.5 1.043   1.311 6.151 -4.840 0.213   0.06 0.12 -0.07 0.478          
15 A' A'   979 837 142.0 1.170   6.221 1.072 5.149 5.805   0.04 0.01 0.03 5.800          
16 A' A'   914 811 103.0 1.127   1.297 1.235 0.063 1.051   0.74 0.15 0.59 5.076          
17 A' A'   766 764 1.5 1.002   4.375 4.536 -0.162 0.964   1.41 0.29 1.12 4.918          
18 A' A'   740 682 57.6 1.084   1.291 1.144 0.147 1.128   60.38 68.73 -8.35 0.879          
19 A' A'   695 499 195.8 1.393   2.471 5.127 -2.656 0.482   11.38 0.66 10.72 17.252          
20 A' A'   506 474 31.7 1.067   4.979 8.020 -3.041 0.621   0.89 0.22 0.67 4.013          
21 A' A'   467 426 41.3 1.097   2.782 3.421 -0.639 0.813   7.03 5.34 1.69 1.317          
22 A' A'   206 195 11.0 1.056   3.012 3.036 -0.024 0.992   2.09 2.02 0.07 1.035          
23 A" A"   3029 3048 -19.2 0.994   1.096 1.095 0.001 1.001   60.17 30.63 29.54 1.964          
24 A" A"   3009 3027 -18.4 0.994   1.090 1.089 0.000 1.000   5.69 7.74 -2.05 0.736          
25 A" A"   2946 3013 -67.3 0.978   1.104 1.103 0.001 1.001   25.42 10.72 14.70 2.372          
26 A" A"   1605 1568 37.0 1.024   5.085 5.340 -0.255 0.952   1.13 0.07 1.06 15.304          
27 A" A"   1478 1471 7.2 1.005   1.210 1.105 0.105 1.095   12.33 11.20 1.13 1.101          
28 A" A"   1445 1420 25.4 1.018   1.691 2.172 -0.481 0.778   1.34 3.01 -1.67 0.446          
29 A" A"   1330 1380 -49.9 0.964   1.314 7.013 -5.699 0.187   0.08 0.14 -0.06 0.579          
30 A" A"   1205 1291 -85.5 0.934   1.618 1.304 0.315 1.241   0.00 0.12 -0.12 0.040          
31 A" A"   1109 1146 -37.1 0.968   1.650 1.065 0.585 1.549   0.07 0.03 0.04 2.083          
32 A" A"   1064 1074 -9.7 0.991   1.827 1.444 0.382 1.265   3.38 4.67 -1.29 0.723          
33 A" A"   986 970 15.5 1.016   1.362 1.429 -0.066 0.954   0.00 0.00 -0.00 0.227          
34 A" A"   975 834 141.0 1.169   1.536 1.285 0.251 1.196   0.00 0.00 -0.00 0.167          
35 A" A"   859 788 71.5 1.091   1.249 1.250 -0.000 1.000   0.01 0.03 -0.02 0.443          
36 A" A"   613 600 13.0 1.022   6.364 6.339 0.024 1.004   0.06 0.07 -0.01 0.860          
37 A" A"   409 376 33.6 1.089   2.928 3.359 -0.431 0.872   0.00 0.00 -0.00 0.871          
38 A" A"   330 325 4.7 1.014   2.529 2.516 0.013 1.005   0.28 0.25 0.04 1.143          
39 A" A"   15 54 -39.0 0.275   1.036 1.036 0.000 1.000   0.17 0.20 -0.04 0.812          
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.