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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 C3H8 (Propane)
Species Name Level
C3H8 Propane HF/6-31G*
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propane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.5859 1
2 C 0.0000 1.2729 -0.2599 2
3 C 0.0000 -1.2729 -0.2599 3
4 H 0.8700 0.0000 1.2380 4
5 H -0.8700 0.0000 1.2380 5
6 H 0.0000 2.1618 0.3635 6
7 H 0.0000 -2.1618 0.3635 7
8 H 0.8770 1.3170 -0.8999 8
9 H -0.8770 1.3170 -0.8999 9
10 H -0.8770 -1.3170 -0.8999 10
11 H 0.8770 -1.3170 -0.8999 11