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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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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) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
Σg |
Σg |
|
2223 |
2122 |
101.9 |
1.048 |
|
12.872 |
12.765 |
0.107
1.008 |
|
0.00 |
0.00 |
|
| 2 |
Σg |
Σg |
|
759 |
734 |
24.3 |
1.033 |
|
14.671 |
14.811 |
-0.141
0.990 |
|
0.00 |
0.00 |
|
| 3 |
Σu |
Σu |
|
2213 |
2343 |
-130.0 |
0.945 |
|
12.324 |
12.222 |
0.103
1.008 |
|
5424.16 |
2411.77 |
2.249 |
| 4 |
Σu |
Σu |
|
1625 |
1523 |
102.1 |
1.067 |
|
13.422 |
13.546 |
-0.124
0.991 |
|
59.46 |
81.02 |
0.734 |
| 5 |
Πg |
Πg |
|
604 |
538 |
65.6 |
1.122 |
|
12.539 |
12.527 |
0.012 |
1.001 |
|
0.00 |
0.00 |
|
| 6 |
Πg |
Πg |
|
604 |
538 |
65.6 |
1.122 |
|
12.539 |
12.527 |
0.012 |
1.001 |
|
0.00 |
0.00 |
|
| 7 |
Πu |
Πu |
|
612 |
526 |
86.7 |
1.165 |
|
12.450 |
12.434 |
0.016 |
1.001 |
|
163.48 |
56.05 |
2.917 |
| 8 |
Πu |
Πu |
|
612 |
526 |
86.7 |
1.165 |
|
12.450 |
12.434 |
0.016 |
1.001 |
|
163.48 |
56.05 |
2.917 |
| 9 |
Πu |
Πu |
|
78 |
100 |
-22.4 |
0.776 |
|
13.276 |
13.294 |
-0.018 |
0.999 |
|
0.57 |
0.01 |
48.373 |
| 10 |
Πu |
Πu |
|
78 |
100 |
-22.4 |
0.776 |
|
13.276 |
13.294 |
-0.018 |
0.999 |
|
0.57 |
0.01 |
48.373 |
| scaled by |
|
|
0.8985 |
0.943 |
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.