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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 HOCHCCHOH (allenediol)
Species Name Level
HOCHCCHOH allenediol HF/6-31G*
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aldiol.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.3302 1
2 C 0.0000 1.2983 0.3548 2
3 C 0.0000 -1.2983 0.3548 3
4 O 0.7676 2.1185 -0.3972 4
5 O -0.7676 -2.1185 -0.3972 5
6 H -0.6421 1.8644 1.0039 6
7 H 0.6421 -1.8644 1.0039 7
8 H 1.3452 1.6024 -0.9453 8
9 H -1.3452 -1.6024 -0.9453 9