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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 CH3CH (methylmethylene)
Species Name Level
CH3CH methylmethylene HF/6-31G*
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ch3ch.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0498 0.8658 0.0000 1
2 C 0.0498 -0.6198 0.0000 2
3 H -0.7616 1.5685 0.0000 3
4 H 1.0666 -1.0000 0.0000 4
5 H -0.4513 -1.0220 0.8790 5
6 H -0.4513 -1.0220 -0.8790 6