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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 C(CN)4 (tetracyanomethane)
Species Name Level
C(CN)4 tetracyanomethane HF/6-31G*
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c5n4.gif
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 0.8570 0.8570 0.8570 2
3 C -0.8570 -0.8570 0.8570 3
4 C -0.8570 0.8570 -0.8570 4
5 C 0.8570 -0.8570 -0.8570 5
6 N 1.5101 1.5101 1.5101 6
7 N -1.5101 -1.5101 1.5101 7
8 N -1.5101 1.5101 -1.5101 8
9 N 1.5101 -1.5101 -1.5101 9