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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 CH2Br2 (dibromomethane)
Species Name Level
CH2Br2 dibromomethane HF/6-31G*
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ch2br2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.9395 1
2 H -0.8897 0.0000 1.5375 2
3 H 0.8897 0.0000 1.5375 3
4 Br 0.0000 1.6098 -0.1245 4
5 Br 0.0000 -1.6098 -0.1245 5