Compare vibrational frequencies for two calculations
for O3- (Ozone 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 |
|
1097 |
1290 |
-193.0 |
0.850 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
2.14 |
5.85 |
-3.70 |
0.366 |
|
|
|
|
|
2 |
A1 |
A1 |
|
599 |
630 |
-31.0 |
0.951 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
8.69 |
7.53 |
1.16 |
1.154 |
|
|
|
|
|
3 |
B2 |
B2 |
|
832i |
149 |
-981.0 |
-5.581 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
3110.40 |
13247.90 |
-10137.50 |
0.235 |
|
|
|
|
|
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.