|
Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Comparisons > Vibrations > Vibrations > 2 calculations
|
Compare vibrational frequencies for two calculations
for NO2 (Nitrogen dioxide)
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 |
|
1449 |
1302 |
147.0 |
1.113 |
|
15.351 |
15.293 |
0.058 |
1.004 |
|
4.19 |
0.23 |
18.635 |
| 2 |
A1 |
A1 |
|
748 |
709 |
38.8 |
1.055 |
|
15.132 |
15.189 |
-0.057 |
0.996 |
|
14.76 |
7.10 |
2.079 |
| 3 |
B2 |
B2 |
|
1689 |
2141 |
-452.2 |
0.789 |
|
14.617 |
14.624 |
-0.007 |
0.999 |
|
757.00 |
1964.08 |
0.385 |
| 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.