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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 cation)
Species Name Level
NH2OH+ Hydroxylamine cation HF/6-31G*
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nh2ohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0461 0.6046 0.0000 1
2 O 0.0461 -0.6697 0.0000 2
3 H -0.8456 -1.0331 0.0000 3
4 H -0.8111 1.1377 0.0000 4
5 H 0.9651 1.0206 0.0000 5