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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 C6H6 (Trimethylenecycopropane)
Species Name Level
C6H6 Trimethylenecycopropane HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.8338 0.0000 1
2 C 0.7221 -0.4169 0.0000 2
3 C -0.7221 -0.4169 0.0000 3
4 C 0.0000 2.1500 0.0000 4
5 C 1.8620 -1.0750 0.0000 5
6 C -1.8620 -1.0750 0.0000 6
7 H -0.9188 2.7080 0.0000 7
8 H 0.9188 2.7080 0.0000 8
9 H 2.8046 -0.5583 0.0000 9
10 H 1.8858 -2.1497 0.0000 10
11 H -1.8858 -2.1497 0.0000 11
12 H -2.8046 -0.5583 0.0000 12