Compare vibrational frequencies for two calculations
for CO2+ (Carbon dioxide 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 |
Σg |
Σg |
|
1218 |
1310 |
-91.6 |
0.930 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Σu |
Σu |
|
865 |
1579i |
2443.3 |
-0.548 |
|
12.877 |
12.877 |
0.000 |
1.000 |
|
229.49 |
1784.33 |
-1554.83 |
0.129 |
|
|
|
|
|
3 |
Πu |
Πu |
|
550 |
549 |
0.8 |
1.001 |
|
12.877 |
12.877 |
0.000 |
1.000 |
|
59.12 |
61.56 |
-2.44 |
0.960 |
|
|
|
|
|
4 |
Πu |
Πu |
|
383 |
547 |
-163.5 |
0.701 |
|
12.877 |
12.877 |
0.000 |
1.000 |
|
41.87 |
32.69 |
9.18 |
1.281 |
|
|
|
|
|
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.