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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 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 0.3649 0.0000 1
2 O -0.9926 -0.5311 0.0000 2
3 N 1.1866 -0.0031 0.0000 3
4 H -0.3334 1.3966 0.0000 4
5 H -1.8359 -0.1024 0.0000 5
6 H 1.8032 0.7866 0.0000 6