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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 H2Ar (H2 Ar dimer)
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 |
|
4175 |
4275 |
-100.4 |
0.977 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.01 |
0.03 |
0.174 |
| 2 |
Σ |
Σ |
|
27 |
48 |
-21.2 |
0.557 |
|
1.057 |
1.057 |
0.000 |
1.000 |
|
0.00 |
0.02 |
0.202 |
| 3 |
Π |
Π |
|
32 |
78 |
-45.2 |
0.418 |
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1.008 |
1.008 |
-0.000 |
1.000 |
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0.00 |
0.00 |
0.636 |
| 4 |
Π |
Π |
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32 |
78 |
-45.2 |
0.418 |
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1.008 |
1.008 |
-0.000 |
1.000 |
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0.00 |
0.00 |
0.636 |
| 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.