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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 CD3Cl (methyl chloride d3)
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 |
|
2099 |
2970 |
-871.1 |
0.707 |
|
2.095 |
1.029 |
1.067
2.037 |
|
25.13 |
21.22 |
1.184 |
| 2 |
A1 |
A1 |
|
1044 |
1384 |
-339.6 |
0.755 |
|
2.623 |
1.138 |
1.484
2.304 |
|
33.89 |
15.85 |
2.139 |
| 3 |
A1 |
A1 |
|
672 |
738 |
-65.8 |
0.911 |
|
6.576 |
6.860 |
-0.284
0.959 |
|
35.03 |
24.03 |
1.458 |
| 4 |
E |
E |
|
2250 |
3076 |
-826.0 |
0.731 |
|
2.398 |
1.109 |
1.290
2.163 |
|
5.88 |
5.35 |
1.098 |
| 5 |
E |
E |
|
2250 |
3076 |
-826.0 |
0.731 |
|
2.398 |
1.109 |
1.290
2.163 |
|
5.88 |
5.35 |
1.098 |
| 6 |
E |
E |
|
1060 |
1458 |
-397.6 |
0.727 |
|
2.176 |
1.054 |
1.122
2.064 |
|
2.37 |
5.83 |
0.406 |
| 7 |
E |
E |
|
1060 |
1458 |
-397.6 |
0.727 |
|
2.176 |
1.054 |
1.122
2.064 |
|
2.37 |
5.83 |
0.406 |
| 8 |
E |
E |
|
767 |
1024 |
-256.6 |
0.749 |
|
2.387 |
1.174 |
1.214
2.034 |
|
0.40 |
4.10 |
0.098 |
| 9 |
E |
E |
|
767 |
1024 |
-256.6 |
0.749 |
|
2.387 |
1.174 |
1.214
2.034 |
|
0.40 |
4.10 |
0.098 |
| 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.