Compare vibrational frequencies for two calculations
for C6H5 (phenyl)
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 |
A1 |
A1 |
|
3042 |
3082 |
-39.7 |
0.987 |
|
1.096 |
1.098 |
-0.002 |
0.998 |
|
6.74 |
0.62 |
6.12 |
10.889 |
|
|
|
|
|
2 |
A1 |
A1 |
|
3031 |
3077 |
-46.1 |
0.985 |
|
1.091 |
1.097 |
-0.006 |
0.995 |
|
28.64 |
9.92 |
18.72 |
2.887 |
|
|
|
|
|
3 |
A1 |
A1 |
|
3013 |
3049 |
-36.3 |
0.988 |
|
1.087 |
1.086 |
0.000 |
1.000 |
|
0.09 |
0.51 |
-0.43 |
0.168 |
|
|
|
|
|
4 |
A1 |
A1 |
|
1473 |
1731 |
-258.8 |
0.851 |
|
2.884 |
7.504 |
-4.621 |
0.384 |
|
0.69 |
2.38 |
-1.70 |
0.288 |
|
|
|
|
|
5 |
A1 |
A1 |
|
1422 |
1503 |
-81.5 |
0.946 |
|
1.975 |
2.569 |
-0.594 |
0.769 |
|
8.16 |
15.24 |
-7.08 |
0.535 |
|
|
|
|
|
6 |
A1 |
A1 |
|
1109 |
1183 |
-74.5 |
0.937 |
|
1.293 |
1.080 |
0.213 |
1.197 |
|
0.04 |
0.04 |
-0.01 |
0.859 |
|
|
|
|
|
7 |
A1 |
A1 |
|
978 |
1078 |
-99.7 |
0.907 |
|
2.531 |
1.466 |
1.064 |
1.726 |
|
1.47 |
16.18 |
-14.71 |
0.091 |
|
|
|
|
|
8 |
A1 |
A1 |
|
953 |
1024 |
-71.4 |
0.930 |
|
3.902 |
6.303 |
-2.401 |
0.619 |
|
2.16 |
0.02 |
2.14 |
102.781 |
|
|
|
|
|
9 |
A1 |
A1 |
|
889 |
933 |
-43.7 |
0.953 |
|
6.656 |
7.263 |
-0.607 |
0.916 |
|
0.18 |
0.61 |
-0.43 |
0.302 |
|
|
|
|
|
10 |
A1 |
A1 |
|
575 |
621 |
-45.3 |
0.927 |
|
7.118 |
6.722 |
0.396 |
1.059 |
|
0.74 |
1.81 |
-1.07 |
0.410 |
|
|
|
|
|
11 |
A2 |
A2 |
|
899 |
1040 |
-140.6 |
0.865 |
|
1.360 |
1.349 |
0.012 |
1.009 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
12 |
A2 |
A2 |
|
764 |
919 |
-155.7 |
0.831 |
|
1.254 |
1.248 |
0.006 |
1.005 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
13 |
A2 |
A2 |
|
363 |
442 |
-79.5 |
0.820 |
|
2.874 |
2.996 |
-0.122 |
0.959 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
14 |
B1 |
B1 |
|
926 |
1021 |
-95.2 |
0.907 |
|
1.303 |
1.137 |
0.166 |
1.146 |
|
0.00 |
0.13 |
-0.13 |
0.002 |
|
|
|
|
|
15 |
B1 |
B1 |
|
827 |
966 |
-139.0 |
0.856 |
|
1.322 |
1.279 |
0.043 |
1.034 |
|
0.75 |
0.74 |
0.01 |
1.009 |
|
|
|
|
|
16 |
B1 |
B1 |
|
679 |
771 |
-91.9 |
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 |
|
2.594 |
6.833 |
-4.239 |
0.380 |
|
14.01 |
1.13 |
12.88 |
12.374 |
|
|
|
|
|
18 |
B1 |
B1 |
|
392 |
465 |
-73.4 |
0.842 |
|
3.575 |
3.743 |
-0.167 |
0.955 |
|
2.46 |
5.43 |
-2.97 |
0.454 |
|
|
|
|
|
19 |
B2 |
B2 |
|
3037 |
3082 |
-45.3 |
0.985 |
|
1.093 |
1.097 |
-0.004 |
0.997 |
|
44.99 |
7.46 |
37.53 |
6.031 |
|
|
|
|
|
20 |
B2 |
B2 |
|
3021 |
3057 |
-36.3 |
0.988 |
|
1.088 |
1.093 |
-0.005 |
0.996 |
|
4.99 |
9.79 |
-4.80 |
0.510 |
|
|
|
|
|
21 |
B2 |
B2 |
|
1497 |
1783 |
-286.7 |
0.839 |
|
3.694 |
8.442 |
-4.748 |
0.438 |
|
0.79 |
7.94 |
-7.15 |
0.099 |
|
|
|
|
|
22 |
B2 |
B2 |
|
1400 |
1493 |
-92.8 |
0.938 |
|
1.740 |
2.775 |
-1.035 |
0.627 |
|
5.78 |
9.17 |
-3.39 |
0.631 |
|
|
|
|
|
23 |
B2 |
B2 |
|
1259 |
1295 |
-36.1 |
0.972 |
|
1.457 |
1.269 |
0.188 |
1.148 |
|
1.02 |
0.25 |
0.77 |
4.067 |
|
|
|
|
|
24 |
B2 |
B2 |
|
1251 |
1202 |
49.5 |
1.041 |
|
3.748 |
1.301 |
2.447 |
2.881 |
|
0.06 |
0.10 |
-0.04 |
0.569 |
|
|
|
|
|
25 |
B2 |
B2 |
|
1117 |
1132 |
-14.8 |
0.987 |
|
1.330 |
1.572 |
-0.242 |
0.846 |
|
0.17 |
3.21 |
-3.05 |
0.052 |
|
|
|
|
|
26 |
B2 |
B2 |
|
1005 |
1062 |
-56.8 |
0.947 |
|
1.875 |
2.441 |
-0.565 |
0.768 |
|
0.58 |
5.93 |
-5.35 |
0.097 |
|
|
|
|
|
27 |
B2 |
B2 |
|
572 |
599 |
-26.8 |
0.955 |
|
6.491 |
6.276 |
0.216 |
1.034 |
|
0.30 |
0.68 |
-0.38 |
0.441 |
|
|
|
|
|
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.