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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 O3 (Ozone)
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 |
|
1382 |
1106 |
275.3 |
1.249 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
0.30 |
1.47 |
0.202 |
| 2 |
A1 |
A1 |
|
763 |
686 |
77.4 |
1.113 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
12.04 |
7.78 |
1.547 |
| 3 |
B2 |
B2 |
|
1307 |
2244 |
-937.0 |
0.582 |
|
15.995 |
15.995 |
0.000 |
1.000 |
|
786.18 |
1482.27 |
0.530 |
| 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.