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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for C9H20 (Nonane)
Species Name Level
C9H20 Nonane HF/6-31G*
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nonane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.3619 1
2 C 0.0000 1.2779 -0.4791 2
3 C 0.0000 -1.2779 -0.4791 3
4 C 0.0000 2.5562 0.3616 4
5 C 0.0000 -2.5562 0.3616 5
6 C 0.0000 3.8348 -0.4783 6
7 C 0.0000 -3.8348 -0.4783 7
8 C 0.0000 5.1073 0.3683 8
9 C 0.0000 -5.1073 0.3683 9
10 H 0.8706 0.0000 1.0157 10
11 H -0.8706 0.0000 1.0157 11
12 H 0.8707 1.2780 -1.1328 12
13 H -0.8707 1.2780 -1.1328 13
14 H -0.8707 -1.2780 -1.1328 14
15 H 0.8707 -1.2780 -1.1328 15
16 H 0.8706 2.5566 1.0156 16
17 H -0.8706 2.5566 1.0156 17
18 H -0.8706 -2.5566 1.0156 18
19 H 0.8706 -2.5566 1.0156 19
20 H -0.8704 3.8367 -1.1310 20
21 H 0.8704 3.8367 -1.1310 21
22 H 0.8704 -3.8367 -1.1310 22
23 H -0.8704 -3.8367 -1.1310 23
24 H 0.0000 5.9955 -0.2563 24
25 H -0.8769 5.1530 1.0080 25
26 H 0.8769 5.1530 1.0080 26
27 H 0.0000 -5.9955 -0.2563 27
28 H 0.8769 -5.1530 1.0080 28
29 H -0.8769 -5.1530 1.0080 29