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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 C2H7+ (Ethane, protonated)
Species Name Level
C2H7+ Ethane, protonated HF/6-31G*
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c2h7q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 H 0.0000 0.0000 0.5956 1
2 C 0.0000 1.0809 -0.0100 2
3 C 0.0000 -1.0809 -0.0100 3
4 H 0.4560 1.5994 0.8209 4
5 H -0.4560 -1.5994 0.8209 5
6 H 0.6054 1.0558 -0.8959 6
7 H -0.6054 -1.0558 -0.8959 7
8 H -1.0431 1.2936 -0.1628 8
9 H 1.0431 -1.2936 -0.1628 9