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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 C3 (carbon trimer)
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 |
|
1228 |
1147 |
80.8 |
1.070 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
0.00 |
0.00 |
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| 2 |
Σu |
Σu |
|
2077 |
2054 |
23.7 |
1.012 |
|
12.000 |
12.000 |
0.000 |
1.000 |
|
1346.30 |
386.90 |
3.480 |
| 3 |
Πu |
Πu |
|
137 |
166 |
-28.3 |
0.829 |
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12.000 |
12.000 |
0.000 |
1.000 |
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2.13 |
20.17 |
0.106 |
| 4 |
Πu |
Πu |
|
137 |
166 |
-28.3 |
0.829 |
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12.000 |
12.000 |
0.000 |
1.000 |
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2.13 |
20.17 |
0.106 |
| 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.