Compare vibrational frequencies for two calculations
for SF2- (sulfur difluoride 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 |
A' |
A' |
|
710 |
638 |
72.1 |
1.113 |
|
22.547 |
23.347 |
-0.800 |
0.966 |
|
114.81 |
109.05 |
5.76 |
1.053 |
|
|
|
|
|
| 2 |
A' |
A' |
|
339 |
380 |
-40.5 |
0.893 |
|
23.296 |
19.669 |
3.626 |
1.184 |
|
16.38 |
0.32 |
16.07 |
51.671 |
|
|
|
|
|
| 3 |
A' |
A' |
|
182 |
279 |
-97.4 |
0.651 |
|
19.354 |
21.954 |
-2.600 |
0.882 |
|
5.46 |
184.25 |
-178.79 |
0.030 |
|
|
|
|
|
| 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.