Compare vibrational frequencies for two calculations
for SO2+ (Sulfur dioxide cation)
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 |
|
1118 |
1039 |
79.1 |
1.076 |
|
16.989 |
17.212 |
-0.223 |
0.987 |
|
1.18 |
2.62 |
-1.44 |
0.451 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
406 |
387 |
18.5 |
1.048 |
|
19.782 |
19.488 |
0.294 |
1.015 |
|
23.68 |
27.00 |
-3.32 |
0.877 |
|
|
|
|
|
| 3 |
B2 |
B2 |
|
1658 |
3699 |
-2040.5 |
0.448 |
|
20.650 |
20.835 |
-0.185 |
0.991 |
|
874.03 |
42935.23 |
-42061.21 |
0.020 |
|
|
|
|
|
| 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.