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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 NH2OH2+ (protonated hydroxylamine)
Species Name Level
NH2OH2+ protonated hydroxylamine HF/6-31G*
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nh2oh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.7737 -0.0944 -0.0838 1
2 O 0.6697 -0.0269 0.0779 2
3 H -1.0958 -0.1590 0.8658 3
4 H -1.0409 0.7801 -0.5012 4
5 H 1.1034 -0.5806 -0.5824 5
6 H 1.0914 0.8351 0.1818 6