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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 C6H6O (2,5-Cyclohexadienone)
Species Name Level
C6H6O 2,5-Cyclohexadienone 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 0.0000 1.1098 1
2 C 0.0000 0.0000 -1.8150 2
3 C 0.0000 1.2590 0.3283 3
4 C 0.0000 -1.2590 0.3283 4
5 C 0.0000 1.2556 -0.9952 5
6 C 0.0000 -1.2556 -0.9952 6
7 O 0.0000 0.0000 2.3082 7
8 H 0.0000 2.1698 0.8990 8
9 H 0.0000 -2.1698 0.8990 9
10 H 0.0000 2.1858 -1.5378 10
11 H 0.0000 -2.1858 -1.5378 11
12 H 0.8649 0.0000 -2.4775 12
13 H -0.8649 0.0000 -2.4775 13