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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 NH2F (monofluoroamine)
Species Name Level
NH2F monofluoroamine HF/6-31G*
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nh2f.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.0622 0.6691 0.0000 1
2 F -0.0622 -0.7168 0.0000 2
3 H 0.4977 0.8840 0.8043 3
4 H 0.4977 0.8840 -0.8043 4