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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 55
Choose the bonds for C2Br4 (tetrabromoethene)
Species Name Level
C2Br4 tetrabromoethene HF/6-31G*
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c2br4.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.6599 1
2 C 0.0000 0.0000 -0.6599 2
3 Br 0.0000 1.5739 1.6861 3
4 Br 0.0000 -1.5739 1.6861 4
5 Br 0.0000 -1.5739 -1.6861 5
6 Br 0.0000 1.5739 -1.6861 6