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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 C5H8 (Ethenylcyclopropane)
Species Name Level
C5H8 Ethenylcyclopropane HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.3878 0.2913 0.0000 1
2 C 0.2534 -1.0459 0.0000 2
3 C -0.3914 -2.1972 0.0000 3
4 C 0.2534 1.4297 0.7464 4
5 C 0.2534 1.4297 -0.7464 5
6 H -1.4646 0.2715 0.0000 6
7 H 1.3331 -1.0483 0.0000 7
8 H 0.1334 -3.1357 0.0000 8
9 H -1.4670 -2.2465 0.0000 9
10 H -0.3920 2.1207 1.2594 10
11 H 1.1819 1.2361 1.2549 11
12 H -0.3920 2.1207 -1.2594 12
13 H 1.1819 1.2361 -1.2549 13