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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 C5H5- (cylopentadienyl anion)
Species Name Level
C5H5- cylopentadienyl anion HF/6-31G*
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c5h5q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 1.1928 0.0000 1
2 C 1.1345 0.3686 0.0000 2
3 C 0.7011 -0.9650 0.0000 3
4 C -1.1345 0.3686 0.0000 4
5 C -0.7011 -0.9650 0.0000 5
6 H 0.0000 2.2729 0.0000 6
7 H 2.1616 0.7024 0.0000 7
8 H 1.3360 -1.8388 0.0000 8
9 H -2.1616 0.7024 0.0000 9
10 H -1.3360 -1.8388 0.0000 10