Compare vibrational frequencies for two calculations
for S3- (Sulfur trimer 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 |
|
521 |
526 |
-5.4 |
0.990 |
|
31.972 |
31.972 |
0.000 |
1.000 |
|
3.98 |
0.88 |
3.10 |
4.527 |
|
|
|
|
|
2 |
A1 |
A1 |
|
228 |
225 |
2.5 |
1.011 |
|
31.972 |
31.972 |
0.000 |
1.000 |
|
3.77 |
2.71 |
1.07 |
1.394 |
|
|
|
|
|
3 |
B2 |
B2 |
|
466 |
753 |
-286.6 |
0.619 |
|
31.972 |
31.972 |
0.000 |
1.000 |
|
959.81 |
25.72 |
934.08 |
37.312 |
|
|
|
|
|
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.