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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for NH2Cl (chloramine)
Species Name Level
NH2Cl chloramine HF/6-31G*
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nh2cl.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.0407 1.1116 0.0000 1
2 Cl -0.0407 -0.6201 0.0000 2
3 H 0.4880 1.3803 0.8079 3
4 H 0.4880 1.3803 -0.8079 4