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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 C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)
Species Name Level
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro- HF/6-31G*
Select two atoms.
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c3cl3n3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 1.2684 0.0000 1
2 C 1.0985 -0.6342 0.0000 2
3 C -1.0985 -0.6342 0.0000 3
4 N 0.0000 -1.3514 0.0000 4
5 N -1.1704 0.6757 0.0000 5
6 N 1.1704 0.6757 0.0000 6
7 Cl 0.0000 2.9804 0.0000 7
8 Cl 2.5811 -1.4902 0.0000 8
9 Cl -2.5811 -1.4902 0.0000 9