Compare vibrational frequencies for two calculations
for ClSO (Sulfur chloride oxide)
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' |
|
927 |
1502 |
-575.3 |
0.617 |
|
18.988 |
19.193 |
-0.205 |
0.989 |
|
51.39 |
768.61 |
-717.23 |
0.067 |
|
|
|
|
|
2 |
A' |
A' |
|
493 |
447 |
45.6 |
1.102 |
|
31.985 |
30.859 |
1.127 |
1.037 |
|
117.96 |
144.63 |
-26.67 |
0.816 |
|
|
|
|
|
3 |
A' |
A' |
|
301 |
272 |
29.9 |
1.110 |
|
21.108 |
21.405 |
-0.297 |
0.986 |
|
2.05 |
9.55 |
-7.49 |
0.215 |
|
|
|
|
|
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.