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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 (CH3)3CC(CH3)3 (tetramethylbutane)
Species Name Level
(CH3)3CC(CH3)3 tetramethylbutane HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.7916 1
2 C 0.0000 0.0000 -0.7916 2
3 C 0.0000 1.4323 1.3643 3
4 C -1.2404 -0.7161 1.3643 4
5 C 1.2404 -0.7161 1.3643 5
6 C 0.0000 -1.4323 -1.3643 6
7 C -1.2404 0.7161 -1.3643 7
8 C 1.2404 0.7161 -1.3643 8
9 H 0.0000 1.3903 2.4494 9
10 H 0.8773 1.9955 1.0678 10
11 H -0.8773 1.9955 1.0678 11
12 H -1.2041 -0.6952 2.4494 12
13 H -2.1668 -0.2380 1.0678 13
14 H -1.2895 -1.7575 1.0678 14
15 H 1.2041 -0.6952 2.4494 15
16 H 1.2895 -1.7575 1.0678 16
17 H 2.1668 -0.2380 1.0678 17
18 H 0.0000 -1.3903 -2.4494 18
19 H 0.8773 -1.9955 -1.0678 19
20 H -0.8773 -1.9955 -1.0678 20
21 H -1.2041 0.6952 -2.4494 21
22 H -2.1668 0.2380 -1.0678 22
23 H -1.2895 1.7575 -1.0678 23
24 H 1.2041 0.6952 -2.4494 24
25 H 1.2895 1.7575 -1.0678 25
26 H 2.1668 0.2380 -1.0678 26