return to home page

III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C6H5 (phenyl)

A = HF/6-31G*

B = MP2FC/6-31G*

  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   3042 3083 -40.4 0.987   1.096 1.098 -0.002 0.998   6.71 0.47 6.24 14.384
2 A1 A1   3031 3077 -46.4 0.985   1.091 1.097 -0.006 0.995   28.64 10.08 18.55 2.840
3 A1 A1   3013 3050 -36.7 0.988   1.087 1.086 0.000 1.000   0.08 0.49 -0.42 0.153
4 A1 A1   1473 1731 -258.5 0.851   2.884 7.506 -4.622 0.384   0.69 2.37 -1.69 0.290
5 A1 A1   1422 1503 -81.7 0.946   1.975 2.572 -0.597 0.768   8.16 15.22 -7.07 0.536
6 A1 A1   1109 1183 -74.4 0.937   1.293 1.080 0.213 1.197   0.04 0.04 -0.01 0.861
7 A1 A1   978 1078 -99.8 0.907   2.530 1.466 1.064 1.726   1.47 16.21 -14.74 0.091
8 A1 A1   953 1024 -71.5 0.930   3.902 6.303 -2.402 0.619   2.16 0.02 2.14 107.383
9 A1 A1   889 933 -43.7 0.953   6.656 7.262 -0.607 0.916   0.18 0.60 -0.41 0.307
10 A1 A1   575 620 -45.2 0.927   7.118 6.721 0.397 1.059   0.74 1.81 -1.07 0.411
11 A2 A2   899 1040 -140.4 0.865   1.360 1.349 0.011 1.008   0.00 0.00 0.00  
12 A2 A2   764 919 -155.5 0.831   1.254 1.248 0.006 1.004   0.00 0.00 0.00  
13 A2 A2   363 442 -79.6 0.820   2.875 2.995 -0.120 0.960   0.00 0.00 0.00  
14 B1 B1   926 1021 -95.1 0.907   1.303 1.137 0.166 1.146   0.00 0.12 -0.12 0.002
15 B1 B1   827 966 -138.9 0.856   1.322 1.279 0.043 1.034   0.75 0.73 0.01 1.018
16 B1 B1   679 771 -91.7 0.881   1.320 1.152 0.168 1.146   77.08 96.44 -19.36 0.799
17 B1 B1   616 677 -60.4 0.911   2.595 6.824 -4.229 0.380   13.99 1.15 12.84 12.168
18 B1 B1   392 465 -73.2 0.843   3.575 3.742 -0.167 0.955   2.46 5.43 -2.97 0.454
19 B2 B2   3037 3083 -46.0 0.985   1.093 1.097 -0.004 0.997   45.06 7.40 37.66 6.090
20 B2 B2   3021 3058 -36.7 0.988   1.088 1.093 -0.005 0.996   4.99 9.83 -4.85 0.507
21 B2 B2   1497 1784 -287.0 0.839   3.694 8.445 -4.751 0.437   0.79 7.92 -7.13 0.099
22 B2 B2   1400 1493 -92.7 0.938   1.740 2.774 -1.034 0.627   5.78 9.17 -3.39 0.630
23 B2 B2   1259 1295 -36.0 0.972   1.457 1.269 0.188 1.148   1.03 0.25 0.77 4.091
24 B2 B2   1251 1202 49.6 1.041   3.748 1.302 2.446 2.879   0.06 0.10 -0.04 0.556
25 B2 B2   1117 1132 -14.8 0.987   1.331 1.573 -0.242 0.846   0.17 3.20 -3.04 0.052
26 B2 B2   1005 1062 -56.6 0.947   1.875 2.438 -0.562 0.769   0.58 5.92 -5.34 0.097
27 B2 B2   572 599 -26.8 0.955   6.492 6.275 0.216 1.034   0.30 0.68 -0.38 0.442
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.