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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 C6H10 (1,5-Hexadiene)
Species Name Level
C6H10 1,5-Hexadiene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.4229 0.6425 -0.2960 1
2 C 0.4229 -0.6425 -0.2960 2
3 C 0.4229 1.8863 -0.3324 3
4 C -0.4229 -1.8863 -0.3324 4
5 C 0.4375 2.8247 0.5940 5
6 C -0.4375 -2.8247 0.5940 6
7 H -1.0805 0.6315 -1.1640 7
8 H -1.0619 0.6547 0.5814 8
9 H 1.0805 -0.6315 -1.1640 9
10 H 1.0619 -0.6547 0.5814 10
11 H 1.0657 1.9924 -1.1937 11
12 H -1.0657 -1.9924 -1.1937 12
13 H 1.0695 3.6911 0.5107 13
14 H -0.1836 2.7661 1.4719 14
15 H -1.0695 -3.6911 0.5107 15
16 H 0.1836 -2.7661 1.4719 16