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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 ND2 (Amidogen-d2)
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 |
|
2343 |
3227 |
-883.5 |
0.726 |
|
|
1.050 |
|
|
1.41 |
8.78 |
0.161 |
| 2 |
A1 |
A1 |
|
1129 |
1540 |
-410.5 |
0.733 |
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1.092 |
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18.73 |
26.30 |
0.712 |
| 3 |
B2 |
B2 |
|
2452 |
3341 |
-888.8 |
0.734 |
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1.090 |
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1.93 |
5.84 |
0.331 |
| 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.