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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 C6H12 ((Z)-hex-3-ene)
Species Name Level
C6H12 (Z)-hex-3-ene HF/6-31G*
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z3hexene.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0024 0.6613 0.8425 1
2 C -0.0024 -0.6613 0.8425 2
3 C -0.0024 1.6027 -0.3341 3
4 C 0.0024 -1.6027 -0.3341 4
5 C -1.2581 2.4816 -0.3662 5
6 C 1.2581 -2.4816 -0.3662 6
7 H 0.0006 1.1537 1.8037 7
8 H -0.0006 -1.1537 1.8037 8
9 H 0.0841 1.0617 -1.2687 9
10 H -0.0841 -1.0617 -1.2687 10
11 H 0.8739 2.2449 -0.2690 11
12 H -0.8739 -2.2449 -0.2690 12
13 H -1.2209 3.1831 -1.1939 13
14 H -2.1519 1.8759 -0.4762 14
15 H -1.3580 3.0553 0.5506 15
16 H 1.2209 -3.1831 -1.1939 16
17 H 2.1519 -1.8759 -0.4762 17
18 H 1.3580 -3.0553 0.5506 18