Compare vibrational frequencies for two calculations
for NCO (isocyanato 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 |
Σ |
Σ |
|
1760 |
2366 |
-606.6 |
0.744 |
|
12.732 |
12.998 |
-0.266 |
0.980 |
|
20.16 |
1008.36 |
-988.20 |
0.020 |
|
|
|
|
|
| 2 |
Σ |
Σ |
|
1264 |
1237 |
26.3 |
1.021 |
|
14.860 |
14.515 |
0.346 |
1.024 |
|
1.28 |
1.19 |
0.09 |
1.075 |
|
|
|
|
|
| 3 |
Π |
Π |
|
566 |
569 |
-2.5 |
0.996 |
|
12.710 |
12.715 |
-0.005 |
1.000 |
|
33.49 |
20.27 |
13.22 |
1.652 |
|
|
|
|
|
| 4 |
Π |
Π |
|
498 |
538 |
-39.6 |
0.926 |
|
12.710 |
12.715 |
-0.005 |
1.000 |
|
54.82 |
63.83 |
-9.02 |
0.859 |
|
|
|
|
|
| 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.