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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 ND3 (Ammonia-d3)
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 |
|
2369 |
3303 |
-933.8 |
0.717 |
|
|
1.027 |
|
|
1.13 |
0.08 |
13.964 |
| 2 |
A1 |
A1 |
|
825 |
1096 |
-271.0 |
0.753 |
|
|
1.181 |
|
|
125.91 |
186.96 |
0.673 |
| 3 |
E |
E |
|
2529 |
3450 |
-920.8 |
0.733 |
|
|
1.089 |
|
|
1.33 |
0.61 |
2.180 |
| 4 |
E |
E |
|
2529 |
3450 |
-920.8 |
0.733 |
|
|
1.089 |
|
|
1.33 |
0.61 |
2.180 |
| 5 |
E |
E |
|
1206 |
1655 |
-448.8 |
0.729 |
|
|
1.065 |
|
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13.11 |
19.76 |
0.663 |
| 6 |
E |
E |
|
1206 |
1655 |
-448.8 |
0.729 |
|
|
1.065 |
|
|
13.11 |
19.76 |
0.663 |
| 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.