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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 DOCl (Hypochlorous acid-d)
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' |
|
2669 |
3499 |
-829.8 |
0.763 |
|
2.239 |
1.068 |
1.171
2.096 |
|
60.95 |
63.59 |
0.958 |
| 2 |
A' |
A' |
|
938 |
1246 |
-307.5 |
0.753 |
|
2.336 |
1.073 |
1.263
2.176 |
|
25.60 |
54.72 |
0.468 |
| 3 |
A' |
A' |
|
762 |
712 |
50.3 |
1.071 |
|
13.657 |
17.024 |
-3.367
0.802 |
|
1.41 |
4.73 |
0.298 |
| scaled by |
|
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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.