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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 NNS (Nitrogen sulfide)
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 |
Σ |
Σ |
|
2337 |
1706 |
630.7 |
1.370 |
|
14.003 |
14.067 |
-0.064 |
0.995 |
|
297.04 |
467.56 |
0.635 |
| 2 |
Σ |
Σ |
|
526 |
796 |
-270.1 |
0.661 |
|
18.985 |
18.869 |
0.116
1.006 |
|
44.93 |
28.19 |
1.594 |
| 3 |
Π |
Π |
|
422 |
431 |
-9.6 |
0.978 |
|
14.392 |
14.468 |
-0.076 |
0.995 |
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1.66 |
0.00 |
338.551 |
| 4 |
Π |
Π |
|
422 |
431 |
-9.6 |
0.978 |
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14.392 |
14.468 |
-0.076 |
0.995 |
|
1.66 |
0.00 |
338.551 |
| 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.