Compare vibrational frequencies for two calculations
for OClO- (Chlorine dioxide 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 |
|
628 |
833 |
-205.7 |
0.753 |
|
18.848 |
18.427 |
0.422 |
1.023 |
|
7.64 |
38.83 |
-31.18 |
0.197 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
341 |
353 |
-11.5 |
0.967 |
|
17.928 |
18.327 |
-0.399 |
0.978 |
|
26.04 |
21.56 |
4.48 |
1.208 |
|
|
|
|
|
| 3 |
B2 |
B2 |
|
778 |
894 |
-116.3 |
0.870 |
|
20.353 |
20.464 |
-0.111 |
0.995 |
|
40.68 |
230.75 |
-190.07 |
0.176 |
|
|
|
|
|
| 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.