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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 CH3BH2 (methylborane)
Species Name Level
CH3BH2 methylborane HF/6-31G*
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ch3bh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0128 -0.6914 0.0000 1
2 B -0.0128 0.8828 0.0000 2
3 H 1.0371 -1.0001 0.0000 3
4 H -0.4611 -1.1310 0.8854 4
5 H -0.4611 -1.1310 -0.8854 5
6 H 0.0128 1.4981 -1.0216 6
7 H 0.0128 1.4981 1.0216 7