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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 C8H16 (cyclooctane)
Species Name Level
C8H16 cyclooctane HF/6-31G*
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cyclooct.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.9235 1.4595 0.0000 1
2 C -0.1343 1.3834 1.3108 2
3 C 0.6281 0.0819 1.6133 3
4 C -0.1343 -1.2275 1.3243 4
5 C 0.2085 -1.9272 0.0000 5
6 C -0.1343 -1.2275 -1.3243 6
7 C 0.6281 0.0819 -1.6133 7
8 C -0.1343 1.3834 -1.3108 8
9 H -1.4590 2.4063 0.0000 9
10 H -1.6949 0.6955 0.0000 10
11 H 0.5670 2.2145 1.3561 11
12 H -0.8448 1.5493 2.1182 12
13 H 1.5765 0.0697 1.0868 13
14 H 0.8879 0.1089 2.6682 14
15 H -1.2069 -1.0592 1.3887 15
16 H 0.0953 -1.9377 2.1141 16
17 H 1.2749 -2.1486 0.0000 17
18 H -0.2942 -2.8920 0.0000 18
19 H 0.0953 -1.9377 -2.1141 19
20 H -1.2069 -1.0592 -1.3887 20
21 H 0.8879 0.1089 -2.6682 21
22 H 1.5765 0.0697 -1.0868 22
23 H -0.8448 1.5493 -2.1182 23
24 H 0.5670 2.2145 -1.3561 24