Compare vibrational frequencies for two calculations
for NaO2 (Sodium superoxide)
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 |
|
1288 |
1003 |
285.5 |
1.285 |
|
15.996 |
16.003 |
-0.007 |
1.000 |
|
0.00 |
4.81 |
-4.81 |
0.000 |
|
627.94 |
0.00 |
627.94 |
|
2 |
A1 |
A1 |
|
407 |
416 |
-8.6 |
0.979 |
|
19.435 |
19.424 |
0.010 |
1.001 |
|
57.03 |
60.22 |
-3.18 |
0.947 |
|
1.22 |
0.00 |
1.22 |
|
3 |
B2 |
B2 |
|
334 |
7170 |
-6835.8 |
0.047 |
|
16.580 |
16.625 |
-0.045 |
0.997 |
|
0.67 |
0.00 |
0.67 |
|
|
10.30 |
0.00 |
10.30 |
|
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.