Compare vibrational frequencies for two calculations
for ClOO (chloroperoxy 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 |
A' |
A' |
|
1071 |
1630 |
-559.6 |
0.657 |
|
16.074 |
18.094 |
-2.019 |
0.888 |
|
24.25 |
139.55 |
-115.30 |
0.174 |
|
|
|
|
|
2 |
A' |
A' |
|
642 |
1030 |
-388.1 |
0.623 |
|
17.468 |
17.029 |
0.439 |
1.026 |
|
18.33 |
33.35 |
-15.02 |
0.550 |
|
|
|
|
|
3 |
A' |
A' |
|
407 |
468 |
-61.0 |
0.870 |
|
20.276 |
18.242 |
2.034 |
1.111 |
|
1.57 |
3.07 |
-1.49 |
0.512 |
|
|
|
|
|
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.