Compare vibrational frequencies for two calculations
for N3 (azide radical)
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 |
|
1352 |
1356 |
-4.8 |
0.996 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Σu |
Σu |
|
1532 |
5855 |
-4323.0 |
0.262 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
654.41 |
0.00 |
654.41 |
|
|
|
|
|
|
3 |
Πu |
Πu |
|
610 |
566 |
44.6 |
1.079 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
14.70 |
2.62 |
12.08 |
5.617 |
|
|
|
|
|
4 |
Πu |
Πu |
|
476 |
513 |
-37.5 |
0.927 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
17.85 |
8.19 |
9.66 |
2.179 |
|
|
|
|
|
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.