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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 CDCl3 (trichloromethane-d)
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 |
A1 |
A1 |
|
2256 |
3057 |
-801.0 |
0.738 |
|
2.325 |
1.089 |
1.236
2.135 |
|
0.57 |
0.03 |
17.500 |
| 2 |
A1 |
A1 |
|
637 |
666 |
-28.8 |
0.957 |
|
8.627 |
8.042 |
0.586
1.073 |
|
9.24 |
7.05 |
1.311 |
| 3 |
A1 |
A1 |
|
360 |
365 |
-4.9 |
0.987 |
|
20.430 |
20.887 |
-0.457
0.978 |
|
0.90 |
0.51 |
1.766 |
| 4 |
E |
E |
|
945 |
1242 |
-297.2 |
0.761 |
|
2.865 |
1.083 |
1.782
2.645 |
|
94.33 |
29.40 |
3.209 |
| 5 |
E |
E |
|
945 |
1242 |
-297.2 |
0.761 |
|
2.865 |
1.083 |
1.782
2.645 |
|
94.33 |
29.40 |
3.209 |
| 6 |
E |
E |
|
751 |
776 |
-25.4 |
0.967 |
|
5.193 |
8.902 |
-3.709
0.583 |
|
100.61 |
148.21 |
0.679 |
| 7 |
E |
E |
|
751 |
776 |
-25.4 |
0.967 |
|
5.193 |
8.902 |
-3.709
0.583 |
|
100.61 |
148.21 |
0.679 |
| 8 |
E |
E |
|
258 |
261 |
-2.8 |
0.989 |
|
25.953 |
25.736 |
0.217
1.008 |
|
0.30 |
0.17 |
1.754 |
| 9 |
E |
E |
|
258 |
261 |
-2.8 |
0.989 |
|
25.953 |
25.736 |
0.217
1.008 |
|
0.30 |
0.17 |
1.754 |
| 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.