Compare vibrational frequencies for two calculations
for Na2O (disodium monoxide)
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 |
Σg |
Σg |
|
363 |
322 |
40.8 |
1.127 |
|
22.990 |
22.990 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Σu |
Σu |
|
686 |
614 |
72.2 |
1.118 |
|
17.358 |
17.358 |
0.000 |
1.000 |
|
203.49 |
98.76 |
104.73 |
2.060 |
|
|
|
|
|
3 |
Πu |
Πu |
|
44 |
66i |
110.3 |
-0.672 |
|
17.358 |
17.358 |
0.000 |
1.000 |
|
147.51 |
58.70 |
88.82 |
2.513 |
|
|
|
|
|
4 |
Πu |
Πu |
|
44 |
66i |
110.3 |
-0.672 |
|
17.358 |
17.358 |
0.000 |
1.000 |
|
147.51 |
58.70 |
88.82 |
2.513 |
|
|
|
|
|
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.