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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 (1,2,4,5-Hexatetraene)
Species Name Level
C6H6 1,2,4,5-Hexatetraene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.3265 0.6607 0.0000 1
2 C 0.3265 -0.6607 0.0000 2
3 C 0.3265 1.7863 0.0000 3
4 C -0.3265 -1.7863 0.0000 4
5 C 0.9792 2.9049 0.0000 5
6 C -0.9792 -2.9049 0.0000 6
7 H -1.4031 0.6804 0.0000 7
8 H 1.4031 -0.6804 0.0000 8
9 H 1.2597 3.3890 0.9197 9
10 H 1.2597 3.3890 -0.9197 10
11 H -1.2597 -3.3890 0.9197 11
12 H -1.2597 -3.3890 -0.9197 12