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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 NH2OH (hydroxylamine)
Species Name Level
NH2OH hydroxylamine HF/6-31G*
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nh2oh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0093 0.6864 0.0000 1
2 O 0.0093 -0.7172 0.0000 2
3 H 0.9271 -0.9484 0.0000 3
4 H -0.5332 0.9408 0.8034 4
5 H -0.5332 0.9408 -0.8034 5