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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 HOCHNH (hydroxymethylimine)
Species Name Level
HOCHNH hydroxymethylimine HF/6-31G*
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hochnh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.4378 0.0000 1
2 O -1.0825 -0.3499 0.0000 2
3 N 1.2052 0.1205 0.0000 3
4 H -0.2942 1.4719 0.0000 4
5 H -0.8399 -1.2682 0.0000 5
6 H 1.3582 -0.8747 0.0000 6