Compare vibrational frequencies for two calculations
for LiCN (lithium cyanide)
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 |
|
2220 |
1955 |
265.5 |
1.136 |
|
12.805 |
12.784 |
0.021 |
1.002 |
|
1.83 |
28.82 |
-27.00 |
0.063 |
|
|
|
|
|
2 |
Σ |
Σ |
|
572 |
589 |
-17.0 |
0.971 |
|
7.793 |
7.801 |
-0.008 |
0.999 |
|
132.32 |
114.10 |
18.23 |
1.160 |
|
|
|
|
|
3 |
Π |
Π |
|
162 |
146 |
16.4 |
1.113 |
|
11.162 |
11.095 |
0.067 |
1.006 |
|
41.41 |
45.55 |
-4.14 |
0.909 |
|
|
|
|
|
4 |
Π |
Π |
|
162 |
146 |
16.4 |
1.113 |
|
11.162 |
11.095 |
0.067 |
1.006 |
|
41.41 |
45.55 |
-4.14 |
0.909 |
|
|
|
|
|
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.