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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 CH2CHCH3 (Propene)
Species Name Level
CH2CHCH3 Propene HF/6-31G*
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propene.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -1.1303 -0.5169 0.0000 1
2 C 0.0000 0.4732 0.0000 2
3 C 1.2818 0.1646 0.0000 3
4 H 1.6204 -0.8578 0.0000 4
5 H 2.0447 0.9227 0.0000 5
6 H -0.2857 1.5138 0.0000 6
7 H -0.7632 -1.5372 0.0000 7
8 H -1.7627 -0.3835 0.8739 8
9 H -1.7627 -0.3835 -0.8739 9