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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 NCN (NCN)
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 |
Σg |
Σg |
|
1116 |
1286 |
-169.9 |
0.868 |
|
14.003 |
14.003 |
0.000 |
1.000 |
|
0.00 |
0.00 |
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| 2 |
Σu |
Σu |
|
1321 |
926 |
395.2 |
1.427 |
|
12.538 |
12.538 |
0.000 |
1.000 |
|
329.30 |
601.25 |
0.548 |
| 3 |
Πu |
Πu |
|
338 |
473 |
-134.6 |
0.715 |
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12.538 |
12.538 |
0.000 |
1.000 |
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13.67 |
24.22 |
0.565 |
| 4 |
Πu |
Πu |
|
338 |
473 |
-134.6 |
0.715 |
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12.538 |
12.538 |
0.000 |
1.000 |
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13.67 |
24.22 |
0.565 |
| 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.