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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 C6H2 (hexatriyne)
Species Name Level
C6H2 hexatriyne HF/6-31G*
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c6h2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.5957 1
2 C 0.0000 0.0000 -0.5957 2
3 C 0.0000 0.0000 1.9806 3
4 C 0.0000 0.0000 -1.9806 4
5 C 0.0000 0.0000 3.1685 5
6 C 0.0000 0.0000 -3.1685 6
7 H 0.0000 0.0000 4.2261 7
8 H 0.0000 0.0000 -4.2261 8