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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 C2H3 (vinyl)
Species Name Level
C2H3 vinyl HF/6-31G*
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c2h3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0511 0.7339 0.0000 1
2 C 0.0511 -0.5943 0.0000 2
3 H -0.7152 1.4827 0.0000 3
4 H -0.8671 -1.1631 0.0000 4
5 H 0.9690 -1.1569 0.0000 5