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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 FHF- (FHF-)
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 |
|
602 |
589 |
13.6 |
1.023 |
|
18.998 |
18.998 |
0.000 |
1.000 |
|
0.00 |
0.00 |
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| 2 |
Σu |
Σu |
|
1225 |
1515 |
-290.1 |
0.808 |
|
1.033 |
1.033 |
0.000 |
1.000 |
|
3073.70 |
2681.59 |
1.146 |
| 3 |
Πu |
Πu |
|
1230 |
1168 |
61.3 |
1.052 |
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1.033 |
1.033 |
0.000 |
1.000 |
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160.17 |
130.01 |
1.232 |
| 4 |
Πu |
Πu |
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1230 |
1168 |
61.3 |
1.052 |
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1.033 |
1.033 |
0.000 |
1.000 |
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160.17 |
130.01 |
1.232 |
| 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.