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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for C5H8 (Bicyclo[1.1.1]pentane)
Species Name Level
C5H8 Bicyclo[1.1.1]pentane HF/6-31G*
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bcp.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.9350 1
2 C 0.0000 1.2308 0.0000 2
3 C 1.0659 -0.6154 0.0000 3
4 C -1.0659 -0.6154 0.0000 4
5 C 0.0000 0.0000 -0.9350 5
6 H 0.0000 0.0000 2.0173 6
7 H 0.0000 0.0000 -2.0173 7
8 H 0.8936 1.8454 0.0000 8
9 H -0.8936 1.8454 0.0000 9
10 H 1.1514 -1.6966 0.0000 10
11 H 2.0450 -0.1488 0.0000 11
12 H -2.0450 -0.1488 0.0000 12
13 H -1.1514 -1.6966 0.0000 13