Compare vibrational frequencies for two calculations
for NNH (Dinitrogen monohydride)
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 |
A' |
A' |
|
3081 |
2806 |
275.6 |
1.098 |
|
1.069 |
2.326 |
-1.257 |
0.460 |
|
0.12 |
107.98 |
-107.86 |
0.001 |
|
|
|
|
|
| 2 |
A' |
A' |
|
1844 |
2666 |
-821.7 |
0.692 |
|
11.949 |
1.715 |
10.234 |
6.967 |
|
23.93 |
69.54 |
-45.62 |
0.344 |
|
|
|
|
|
| 3 |
A' |
A' |
|
1135 |
1005 |
129.9 |
1.129 |
|
1.204 |
1.220 |
-0.016 |
0.987 |
|
128.50 |
164.83 |
-36.33 |
0.780 |
|
|
|
|
|
| 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.