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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 C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)
Species Name Level
C9H8 spiro[4.4]nona-1,3,6,8-tetraene HF/6-31G*
Select two atoms.
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.0000 1
2 C 0.0000 1.1749 0.9623 2
3 C 0.0000 -1.1749 0.9623 3
4 C 1.1749 0.0000 -0.9623 4
5 C -1.1749 0.0000 -0.9623 5
6 C 0.0000 0.7397 2.2151 6
7 C 0.0000 -0.7397 2.2151 7
8 C 0.7397 0.0000 -2.2151 8
9 C -0.7397 0.0000 -2.2151 9
10 H 0.0000 2.1946 0.6280 10
11 H 0.0000 -2.1946 0.6280 11
12 H 2.1946 0.0000 -0.6280 12
13 H -2.1946 0.0000 -0.6280 13
14 H 0.0000 1.3475 3.1006 14
15 H 0.0000 -1.3475 3.1006 15
16 H 1.3475 0.0000 -3.1006 16
17 H -1.3475 0.0000 -3.1006 17