Compare vibrational frequencies for two calculations
for SeO2+ (Selenium dioxide cation)
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 |
|
917 |
982 |
-65.5 |
0.933 |
|
16.996 |
16.835 |
0.160 |
1.010 |
|
1.04 |
2.58 |
-1.54 |
0.404 |
|
|
|
|
|
2 |
A1 |
A1 |
|
292 |
258 |
33.6 |
1.130 |
|
19.266 |
19.476 |
-0.210 |
0.989 |
|
11.33 |
13.99 |
-2.67 |
0.810 |
|
|
|
|
|
3 |
B2 |
B2 |
|
939 |
1760 |
-821.4 |
0.533 |
|
19.560 |
20.107 |
-0.547 |
0.973 |
|
422.06 |
832.16 |
-410.11 |
0.507 |
|
|
|
|
|
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.