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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 C4+ (Carbon tetramer 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) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
Σg |
Σg |
|
2136 |
1973 |
162.7 |
1.082 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 2 |
Σg |
Σg |
|
853 |
873 |
-20.3 |
0.977 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 3 |
Σu |
Σu |
|
1202 |
1423 |
-221.8 |
0.844 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
114.49 |
2262.61 |
0.051 |
| 4 |
Πg |
Πg |
|
327 |
265 |
62.4 |
1.236 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 5 |
Πg |
Πg |
|
244 |
207 |
37.1 |
1.179 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 6 |
Πu |
Πu |
|
170 |
134 |
36.5 |
1.273 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
7.70 |
1.57 |
4.909 |
| 7 |
Πu |
Πu |
|
146 |
129 |
17.0 |
1.132 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
6.33 |
7.38 |
0.858 |
| 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.