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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH3CHNH (ethanimine)
Species Name Level
CH3CHNH ethanimine HF/6-31G*
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ethanimine.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.0077 -0.6345 0.0000 1
2 C 0.0000 0.4834 0.0000 2
3 N 1.2484 0.3898 0.0000 3
4 H -0.5260 -1.6062 0.0000 4
5 H -1.6484 -0.5629 0.8744 5
6 H -1.6484 -0.5629 -0.8744 6
7 H -0.4162 1.4829 0.0000 7
8 H 1.5461 -0.5727 0.0000 8