Compare vibrational frequencies for two calculations
for NSO (sulfinyl amidogen)
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' |
|
1029 |
1211 |
-182.9 |
0.849 |
|
19.344 |
19.796 |
-0.453 |
0.977 |
|
4.93 |
284.17 |
-279.24 |
0.017 |
|
206.01 |
482.87 |
-276.85 |
0.427 |
2 |
A' |
A' |
|
669 |
1025 |
-355.7 |
0.653 |
|
16.065 |
15.364 |
0.701 |
1.046 |
|
8.81 |
197.10 |
-188.29 |
0.045 |
|
11.69 |
317.81 |
-306.12 |
0.037 |
3 |
A' |
A' |
|
365 |
267 |
98.3 |
1.369 |
|
17.881 |
18.907 |
-1.026 |
0.946 |
|
25.10 |
48.63 |
-23.53 |
0.516 |
|
6.75 |
19.25 |
-12.51 |
0.350 |
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.