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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 CH3CCH (propyne)
Species Name Level
CH3CCH propyne HF/6-31G*
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propyne.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -1.2411 1
2 C 0.0000 0.0000 0.2269 2
3 C 0.0000 0.0000 1.4138 3
4 H 0.0000 0.0000 2.4705 4
5 H 0.0000 1.0146 -1.6228 5
6 H 0.8786 -0.5073 -1.6228 6
7 H -0.8786 -0.5073 -1.6228 7