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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 SeO2+ (Selenium dioxide 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 |
A1 |
A1 |
|
917 |
982 |
-65.5 |
0.933 |
|
16.996 |
16.835 |
0.160
1.010 |
|
1.04 |
2.58 |
0.404 |
| 2 |
A1 |
A1 |
|
292 |
258 |
33.6 |
1.130 |
|
19.266 |
19.476 |
-0.210
0.989 |
|
11.33 |
13.99 |
0.810 |
| 3 |
B2 |
B2 |
|
939 |
1760 |
-821.4 |
0.533 |
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19.560 |
20.107 |
-0.547
0.973 |
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422.06 |
832.16 |
0.507 |
| 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.