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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 ONNO (NO 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 |
Ag |
Ag |
|
1846 |
1672 |
173.9 |
1.104 |
|
14.787 |
14.857 |
-0.071 |
0.995 |
|
0.00 |
0.00 |
|
| 2 |
Ag |
Ag |
|
952 |
551 |
400.6 |
1.727 |
|
14.498 |
14.511 |
-0.013 |
0.999 |
|
0.00 |
0.00 |
|
| 3 |
Ag |
Ag |
|
521 |
105 |
416.0 |
4.976 |
|
14.872 |
14.908 |
-0.035 |
0.998 |
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0.00 |
0.00 |
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| 4 |
Au |
Au |
|
24 |
81 |
-56.6 |
0.302 |
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14.867 |
14.867 |
0.000 |
1.000 |
|
1.18 |
0.08 |
15.121 |
| 5 |
Bu |
Bu |
|
1810 |
1688 |
122.8 |
1.073 |
|
14.867 |
14.867 |
0.000 |
1.000 |
|
279.96 |
158.33 |
1.768 |
| 6 |
Bu |
Bu |
|
447 |
80 |
367.0 |
5.568 |
|
14.867 |
14.867 |
0.000 |
1.000 |
|
6.78 |
1.09 |
6.230 |
| 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.