Compare vibrational frequencies for two calculations
for S3+ (Sulfur trimer 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 |
|
637 |
763 |
-126.4 |
0.834 |
|
31.972 |
31.972 |
0.000 |
1.000 |
|
0.92 |
12.95 |
-12.03 |
0.071 |
|
|
|
|
|
2 |
A1 |
A1 |
|
211 |
251 |
-40.5 |
0.839 |
|
31.972 |
31.972 |
0.000 |
1.000 |
|
4.24 |
2.23 |
2.02 |
1.904 |
|
|
|
|
|
3 |
B2 |
B2 |
|
607 |
743 |
-136.2 |
0.817 |
|
31.972 |
31.972 |
0.000 |
1.000 |
|
222.62 |
0.74 |
221.88 |
299.187 |
|
|
|
|
|
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.