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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 C3H3N3O3 (cyanuric acid)
Species Name Level
C3H3N3O3 cyanuric acid HF/6-31G*
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cyanuric.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.2279 0.7089 0.0000 1
2 C -1.2279 0.7089 0.0000 2
3 C 0.0000 -1.4178 0.0000 3
4 N 0.0000 1.3283 0.0000 4
5 N -1.1503 -0.6641 0.0000 5
6 N 1.1503 -0.6641 0.0000 6
7 O 2.2559 1.3024 0.0000 7
8 O -2.2559 1.3024 0.0000 8
9 O 0.0000 -2.6049 0.0000 9
10 H 0.0000 2.3261 0.0000 10
11 H -2.0144 -1.1630 0.0000 11
12 H 2.0144 -1.1630 0.0000 12