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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 CHCCH2CH3 (1-Butyne)
Species Name Level
CHCCH2CH3 1-Butyne HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.3295 -1.4558 0.0000 1
2 C 0.7327 -0.4293 0.0000 2
3 C 0.0000 0.8477 0.0000 3
4 C -1.5203 0.6549 0.0000 4
5 H 1.8481 -2.3765 0.0000 5
6 H 0.3004 1.4221 0.8704 6
7 H 0.3004 1.4221 -0.8704 7
8 H -2.0205 1.6178 0.0000 8
9 H -1.8399 0.1050 -0.8778 9
10 H -1.8399 0.1050 0.8778 10