Compare vibrational frequencies for two calculations
for HNC+ (hydrogen isocyanide 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 |
Σ |
Σ |
|
3399 |
3504 |
-105.0 |
0.970 |
|
1.133 |
1.295 |
-0.162 |
0.875 |
|
526.58 |
899.75 |
-373.17 |
0.585 |
|
|
|
|
|
2 |
Σ |
Σ |
|
1956 |
2653 |
-697.3 |
0.737 |
|
6.524 |
3.788 |
2.736 |
1.722 |
|
26.66 |
55.79 |
-29.13 |
0.478 |
|
|
|
|
|
3 |
Π |
Π |
|
613 |
745 |
-132.3 |
0.823 |
|
1.303 |
1.311 |
-0.008 |
0.994 |
|
165.76 |
168.00 |
-2.25 |
0.987 |
|
|
|
|
|
4 |
Π |
Π |
|
613 |
745 |
-132.3 |
0.823 |
|
1.303 |
1.311 |
-0.008 |
0.994 |
|
165.76 |
168.00 |
-2.25 |
0.987 |
|
|
|
|
|
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.