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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 N2O- (Nitrous oxide anion)
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 |
A' |
A' |
|
1288 |
2859 |
-1571.1 |
0.451 |
|
14.025 |
14.006 |
0.019 |
1.001 |
|
69.14 |
1231.17 |
0.056 |
| 2 |
A' |
A' |
|
1027 |
1082 |
-55.0 |
0.949 |
|
14.925 |
15.001 |
-0.076 |
0.995 |
|
267.62 |
227.79 |
1.175 |
| 3 |
A' |
A' |
|
499 |
677 |
-178.0 |
0.737 |
|
14.533 |
14.443 |
0.090 |
1.006 |
|
6.97 |
26.03 |
0.268 |
| 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.