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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 HCN+ (hydrogen cyanide 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 |
Σ |
Σ |
|
3073 |
3743 |
-669.8 |
0.821 |
|
1.170 |
4.238 |
-3.068
0.276 |
|
261.48 |
1.02 |
256.683 |
| 2 |
Σ |
Σ |
|
1872 |
2790 |
-918.0 |
0.671 |
|
5.529 |
1.250 |
4.279
4.423 |
|
47.81 |
335.60 |
0.142 |
| 3 |
Π |
Π |
|
784 |
910 |
-126.0 |
0.862 |
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1.337 |
1.339 |
-0.001 |
0.999 |
|
51.94 |
36.09 |
1.439 |
| 4 |
Π |
Π |
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725 |
417 |
308.0 |
1.738 |
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1.337 |
1.339 |
-0.001 |
0.999 |
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4.51 |
0.16 |
27.402 |
| scaled by |
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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.