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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 CHD3 (methane-d3)
Species Name Level
CHD3 methane-d3 HF/6-31G*
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chd3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.0001 1
2 H 0.0000 0.0000 1.0833 2
3 H 0.0000 1.0218 -0.3612 3
4 H 0.8849 -0.5109 -0.3612 4
5 H -0.8849 -0.5109 -0.3612 5