Compare vibrational frequencies for two calculations
for H2S- (Hydrogen sulfide 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 |
|
1496 |
1640 |
-143.7 |
0.912 |
|
1.025 |
1.033 |
-0.008 |
0.992 |
|
254.01 |
292.64 |
-38.63 |
0.868 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
1247 |
1304 |
-56.5 |
0.957 |
|
1.051 |
1.042 |
0.009 |
1.008 |
|
132.92 |
89.64 |
43.28 |
1.483 |
|
|
|
|
|
| 3 |
B2 |
B2 |
|
4553i |
4966i |
412.6 |
0.917 |
|
1.033 |
1.033 |
-0.000 |
1.000 |
|
16817.19 |
25333.39 |
-8516.20 |
0.664 |
|
|
|
|
|
| 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.