Compare vibrational frequencies for two calculations
for ZnCN (Zinc monocyanide)
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 |
|
2225 |
3474 |
-1248.7 |
0.641 |
|
12.799 |
12.813 |
-0.014 |
0.999 |
|
18.32 |
1111.03 |
-1092.71 |
0.016 |
|
|
|
|
|
2 |
Σ |
Σ |
|
385 |
424 |
-38.7 |
0.909 |
|
16.978 |
16.954 |
0.025 |
1.001 |
|
66.77 |
63.17 |
3.60 |
1.057 |
|
|
|
|
|
3 |
Π |
Π |
|
161 |
37i |
198.1 |
-4.390 |
|
12.643 |
12.644 |
-0.001 |
1.000 |
|
2.32 |
4.97 |
-2.65 |
0.467 |
|
|
|
|
|
4 |
Π |
Π |
|
161 |
37i |
198.1 |
-4.390 |
|
12.643 |
12.644 |
-0.001 |
1.000 |
|
2.32 |
4.97 |
-2.65 |
0.467 |
|
|
|
|
|
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.