Compare vibrational frequencies for two calculations
for HOCl+ (hypochlorous acid 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 |
A' |
A' |
|
3363 |
3866 |
-503.5 |
0.870 |
|
1.071 |
1.097 |
-0.026 |
0.977 |
|
856.62 |
73494.15 |
-72637.52 |
0.012 |
|
|
|
|
|
2 |
A' |
A' |
|
1237 |
1846 |
-608.2 |
0.670 |
|
1.104 |
2.817 |
-1.713 |
0.392 |
|
222.30 |
33743.62 |
-33521.32 |
0.007 |
|
|
|
|
|
3 |
A' |
A' |
|
977 |
1250 |
-273.1 |
0.782 |
|
14.045 |
1.542 |
12.503 |
9.110 |
|
9.65 |
4789.50 |
-4779.85 |
0.002 |
|
|
|
|
|
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.