Compare vibrational frequencies for two calculations
for N3+ (azide 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 |
Σg |
Σg |
|
1127 |
1370 |
-243.0 |
0.823 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Σu |
Σu |
|
866 |
816i |
1682.1 |
-1.060 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
7.83 |
23.78 |
-15.95 |
0.329 |
|
|
|
|
|
3 |
Πu |
Πu |
|
334 |
455 |
-121.0 |
0.734 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
3.82 |
1.65 |
2.17 |
2.315 |
|
|
|
|
|
4 |
Πu |
Πu |
|
334 |
455 |
-121.0 |
0.734 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
3.82 |
1.65 |
2.17 |
2.315 |
|
|
|
|
|
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.