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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 C4H8 (methylcyclopropane)
Species Name Level
C4H8 methylcyclopropane HF/6-31G*
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mcp.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3453 0.3971 0.0000 1
2 C -0.8789 1.2847 0.0000 2
3 H 1.2804 0.9335 0.0000 3
4 C 0.3453 -0.8987 0.7503 4
5 C 0.3453 -0.8987 -0.7503 5
6 H 1.2442 -1.1992 1.2598 6
7 H 1.2442 -1.1992 -1.2598 7
8 H -0.5606 -1.1898 1.2544 8
9 H -0.5606 -1.1898 -1.2544 9
10 H -1.7893 0.6924 0.0000 10
11 H -0.8999 1.9231 0.8785 11
12 H -0.8999 1.9231 -0.8785 12