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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 CNOH3 (1,2-oxaziridine)
Species Name Level
CNOH3 1,2-oxaziridine HF/6-31G*
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cnoh3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.6996 -0.2834 0.0172 1
2 N -0.6842 -0.4732 -0.1592 2
3 O -0.0966 0.8330 0.0225 3
4 H 1.1588 -0.5402 0.9581 4
5 H 1.3141 -0.4287 -0.8536 5
6 H -1.1083 -0.6827 0.7270 6