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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 C3H6 (Cyclopropane)
Species Name Level
C3H6 Cyclopropane HF/6-31G*
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c3h6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.8645 0.0000 1
2 C 0.7487 -0.4323 0.0000 2
3 C -0.7487 -0.4323 0.0000 3
4 H 0.0000 1.4503 0.9024 4
5 H 1.2560 -0.7252 0.9024 5
6 H -1.2560 -0.7252 0.9024 6
7 H 0.0000 1.4503 -0.9024 7
8 H 1.2560 -0.7252 -0.9024 8
9 H -1.2560 -0.7252 -0.9024 9