Compare vibrational frequencies for two calculations
for CCl2- (dichloromethylene anion)
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 |
A1 |
A1 |
|
491 |
549 |
-58.6 |
0.893 |
|
13.536 |
13.700 |
-0.164 |
0.988 |
|
74.28 |
39.49 |
34.79 |
1.881 |
|
|
|
|
|
2 |
A1 |
A1 |
|
209 |
234 |
-25.2 |
0.892 |
|
33.296 |
32.342 |
0.954 |
1.029 |
|
8.03 |
4.31 |
3.72 |
1.862 |
|
|
|
|
|
3 |
B2 |
B2 |
|
298 |
450 |
-152.3 |
0.662 |
|
13.992 |
13.984 |
0.009 |
1.001 |
|
451.65 |
270.31 |
181.34 |
1.671 |
|
|
|
|
|
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.