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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 CH3COCCH (3-butyn-2-one)
Species Name Level
CH3COCCH 3-butyn-2-one HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.4910 -0.7236 0.0000 1
2 C 0.0000 -0.5020 0.0000 2
3 O 0.7950 -1.3866 0.0000 3
4 C 0.4307 0.9029 0.0000 4
5 C 0.7528 2.0455 0.0000 5
6 H -1.6972 -1.7847 0.0000 6
7 H -1.9343 -0.2595 0.8752 7
8 H -1.9343 -0.2595 -0.8752 8
9 H 1.0509 3.0603 0.0000 9