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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 HCCBr (bromoacetylene)
Species Name Level
HCCBr bromoacetylene HF/6-31G*
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hccbr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -2.2944 1
2 C 0.0000 0.0000 -1.1106 2
3 Br 0.0000 0.0000 0.6795 3
4 H 0.0000 0.0000 -3.3512 4