Compare vibrational frequencies for two calculations
for CH4- (Methane anion)
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 |
|
2150 |
2233 |
-83.2 |
0.963 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 2 |
E |
E |
|
1300 |
1290 |
10.0 |
1.008 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 3 |
E |
E |
|
1300 |
1290 |
10.0 |
1.008 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 4 |
T2 |
T2 |
|
1524 |
2223 |
-698.8 |
0.686 |
|
1.294 |
1.155 |
0.139 |
1.121 |
|
6378.10 |
1487.61 |
4890.49 |
4.287 |
|
|
|
|
|
| 5 |
T2 |
T2 |
|
1524 |
2223 |
-698.8 |
0.686 |
|
1.294 |
1.155 |
0.139 |
1.121 |
|
6378.10 |
1487.61 |
4890.49 |
4.287 |
|
|
|
|
|
| 6 |
T2 |
T2 |
|
1524 |
2223 |
-698.8 |
0.686 |
|
1.294 |
1.155 |
0.139 |
1.121 |
|
6378.10 |
1487.61 |
4890.49 |
4.287 |
|
|
|
|
|
| 7 |
T2 |
T2 |
|
107i |
927 |
-1033.8 |
-0.115 |
|
1.017 |
1.124 |
-0.107 |
0.905 |
|
4873.77 |
0.85 |
4872.92 |
5763.676 |
|
|
|
|
|
| 8 |
T2 |
T2 |
|
107i |
927 |
-1033.8 |
-0.115 |
|
1.017 |
1.124 |
-0.107 |
0.905 |
|
4873.76 |
0.85 |
4872.92 |
5763.676 |
|
|
|
|
|
| 9 |
T2 |
T2 |
|
107i |
927 |
-1033.8 |
-0.115 |
|
1.017 |
1.124 |
-0.107 |
0.905 |
|
4873.77 |
0.85 |
4872.92 |
5763.679 |
|
|
|
|
|
| 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.