Compare vibrational frequencies for two calculations
for C3O2 (Carbon suboxide)
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 |
|
2224 |
2121 |
102.7 |
1.048 |
|
12.872 |
12.764 |
0.108 |
1.008 |
|
0.00 |
0.00 |
0.00 |
|
|
40.79 |
88.69 |
-47.91 |
0.460 |
| 2 |
Σg |
Σg |
|
759 |
735 |
24.1 |
1.033 |
|
14.670 |
14.813 |
-0.143 |
0.990 |
|
0.00 |
0.00 |
0.00 |
|
|
32.53 |
67.20 |
-34.67 |
0.484 |
| 3 |
Σu |
Σu |
|
2214 |
2344 |
-130.6 |
0.944 |
|
12.325 |
12.220 |
0.104 |
1.009 |
|
5424.53 |
2409.76 |
3014.77 |
2.251 |
|
0.00 |
0.00 |
0.00 |
|
| 4 |
Σu |
Σu |
|
1625 |
1523 |
102.5 |
1.067 |
|
13.422 |
13.548 |
-0.126 |
0.991 |
|
59.10 |
81.92 |
-22.82 |
0.721 |
|
0.00 |
0.00 |
0.00 |
|
| 5 |
Πg |
Πg |
|
604 |
538 |
65.4 |
1.121 |
|
12.539 |
12.527 |
0.012 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
0.17 |
0.10 |
0.07 |
1.637 |
| 6 |
Πg |
Πg |
|
604 |
538 |
65.4 |
1.121 |
|
12.539 |
12.527 |
0.012 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
0.17 |
0.10 |
0.07 |
1.637 |
| 7 |
Πu |
Πu |
|
612 |
526 |
86.5 |
1.165 |
|
12.450 |
12.436 |
0.014 |
1.001 |
|
163.50 |
55.99 |
107.51 |
2.920 |
|
0.00 |
0.00 |
0.00 |
|
| 8 |
Πu |
Πu |
|
612 |
526 |
86.5 |
1.165 |
|
12.450 |
12.436 |
0.014 |
1.001 |
|
163.50 |
55.99 |
107.51 |
2.920 |
|
0.00 |
0.00 |
0.00 |
|
| 9 |
Πu |
Πu |
|
77 |
100 |
-22.8 |
0.772 |
|
13.276 |
13.292 |
-0.016 |
0.999 |
|
0.57 |
0.01 |
0.55 |
40.827 |
|
0.00 |
0.00 |
0.00 |
|
| 10 |
Πu |
Πu |
|
77 |
100 |
-22.8 |
0.772 |
|
13.276 |
13.292 |
-0.016 |
0.999 |
|
0.57 |
0.01 |
0.55 |
40.827 |
|
0.00 |
0.00 |
0.00 |
|
| 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.