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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 C5H8 (1,3-Pentadiene, (Z)-)
Species Name Level
C5H8 1,3-Pentadiene, (Z)- HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 2.3856 0.1370 0.0000 1
2 C 1.1122 -0.2236 0.0000 2
3 C 0.0000 0.7349 0.0000 3
4 C -1.2977 0.4598 0.0000 4
5 C -1.9637 -0.8879 0.0000 5
6 H 2.6824 1.1719 0.0000 6
7 H 3.1776 -0.5898 0.0000 7
8 H 0.8713 -1.2721 0.0000 8
9 H 0.2932 1.7723 0.0000 9
10 H -1.9778 1.2965 0.0000 10
11 H -1.2608 -1.7102 0.0000 11
12 H -2.6021 -0.9945 0.8733 12
13 H -2.6021 -0.9945 -0.8733 13