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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 C2H5- (Ethyl anion)
Species Name Level
C2H5- Ethyl anion HF/6-31G*
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c2h5q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0672 -0.6816 0.0000 1
2 C -0.0672 0.8585 0.0000 2
3 H 0.9036 -1.2323 0.0000 3
4 H -0.6042 -1.0808 0.8715 4
5 H -0.6042 -1.0808 -0.8715 5
6 H 0.5557 1.1663 -0.8693 6
7 H 0.5557 1.1663 0.8693 7