Compare vibrational frequencies for two calculations
for SiC2 (Silicon dicarbide)
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 |
|
1790 |
1658 |
131.9 |
1.080 |
|
12.002 |
12.001 |
0.001 |
1.000 |
|
45.44 |
8.76 |
36.68 |
5.186 |
|
37.19 |
18.79 |
18.40 |
1.979 |
2 |
A1 |
A1 |
|
763 |
792 |
-29.3 |
0.963 |
|
16.294 |
16.296 |
-0.002 |
1.000 |
|
183.11 |
133.65 |
49.46 |
1.370 |
|
31.48 |
35.83 |
-4.34 |
0.879 |
3 |
B2 |
B2 |
|
304i |
150 |
-453.7 |
-2.027 |
|
12.656 |
12.690 |
-0.034 |
0.997 |
|
72.63 |
121.40 |
-48.77 |
0.598 |
|
8.12 |
10.03 |
-1.91 |
0.810 |
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.