Compare vibrational frequencies for two calculations
for Na2S (Sodium sulfide)
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 |
|
258 |
268 |
-10.2 |
0.962 |
|
22.990 |
22.990 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
95.16 |
344.48 |
-249.32 |
0.276 |
2 |
Σu |
Σu |
|
391 |
406 |
-15.2 |
0.963 |
|
27.556 |
27.556 |
0.000 |
1.000 |
|
150.93 |
130.85 |
20.08 |
1.153 |
|
0.00 |
0.00 |
0.00 |
|
3 |
Πu |
Πu |
|
5i |
51i |
45.6 |
0.101 |
|
27.556 |
27.556 |
0.000 |
1.000 |
|
88.18 |
61.83 |
26.35 |
1.426 |
|
0.00 |
0.00 |
0.00 |
|
4 |
Πu |
Πu |
|
5i |
51i |
45.6 |
0.101 |
|
27.556 |
27.556 |
0.000 |
1.000 |
|
88.18 |
61.83 |
26.35 |
1.426 |
|
0.00 |
0.00 |
0.00 |
|
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.