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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 C6H4Cl2 (1,4-dichlorobenzene)
Species Name Level
C6H4Cl2 1,4-dichlorobenzene HF/6-31G*
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dcb14.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.3739 1
2 C 0.0000 0.0000 -1.3739 2
3 C 0.0000 1.2030 0.6922 3
4 C 0.0000 -1.2030 0.6922 4
5 C 0.0000 -1.2030 -0.6922 5
6 C 0.0000 1.2030 -0.6922 6
7 Cl 0.0000 0.0000 3.1154 7
8 Cl 0.0000 0.0000 -3.1154 8
9 H 0.0000 2.1299 1.2330 9
10 H 0.0000 -2.1299 1.2330 10
11 H 0.0000 -2.1299 -1.2330 11
12 H 0.0000 2.1299 -1.2330 12