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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 COH+ (Carbon Monoxide, protonated)
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 |
|
3306 |
3204 |
102.7 |
1.032 |
|
1.103 |
1.107 |
-0.004 |
0.996 |
|
1221.92 |
1093.00 |
1.118 |
| 2 |
Σ |
Σ |
|
1938 |
1854 |
84.1 |
1.045 |
|
7.813 |
7.618 |
0.195
1.026 |
|
192.61 |
90.04 |
2.139 |
| 3 |
Π |
Π |
|
113 |
299 |
-186.1 |
0.378 |
|
1.266 |
1.267 |
-0.001 |
0.999 |
|
317.01 |
296.26 |
1.070 |
| 4 |
Π |
Π |
|
113 |
299 |
-186.1 |
0.378 |
|
1.266 |
1.267 |
-0.001 |
0.999 |
|
317.01 |
296.26 |
1.070 |
| 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.