Compare vibrational frequencies for two calculations
for O3+ (Ozone 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 |
|
1308 |
1460 |
-151.5 |
0.896 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
2.74 |
1.12 |
1.63 |
2.456 |
|
|
|
|
|
2 |
A1 |
A1 |
|
663 |
643 |
20.2 |
1.032 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
2.97 |
4.28 |
-1.31 |
0.693 |
|
|
|
|
|
3 |
B2 |
B2 |
|
1085 |
2816 |
-1730.9 |
0.385 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
614.36 |
203.60 |
410.76 |
3.018 |
|
|
|
|
|
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.