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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 NH2CH2CN (Aminoacetonitrile)
Species Name Level
NH2CH2CN Aminoacetonitrile HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 1.4404 -0.7275 0.0000 1
2 C 0.0000 -0.8246 0.0000 2
3 C -0.7169 0.4793 0.0000 3
4 N -1.2407 1.4866 0.0000 4
5 H 1.7734 -0.2409 0.8088 5
6 H 1.7734 -0.2409 -0.8088 6
7 H -0.3214 -1.3805 0.8708 7
8 H -0.3214 -1.3805 -0.8708 8