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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 C6H12 (2,3-dimethylbut-1-ene)
Species Name Level
C6H12 2,3-dimethylbut-1-ene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.9489 -1.8047 0.0000 1
2 C -0.0647 -0.8218 0.0000 2
3 C -0.5149 0.6322 0.0000 3
4 C 1.4191 -1.1101 0.0000 4
5 C -0.0647 1.3799 1.2635 5
6 C -0.0647 1.3799 -1.2635 6
7 H -0.6499 -2.8387 0.0000 7
8 H -2.0084 -1.6155 0.0000 8
9 H -1.6010 0.6229 0.0000 9
10 H 1.6050 -2.1775 0.0000 10
11 H 1.9067 -0.6877 -0.8736 11
12 H 1.9067 -0.6877 0.8736 12
13 H -0.4963 2.3762 1.2860 13
14 H -0.3811 0.8575 2.1607 14
15 H 1.0143 1.4924 1.3023 15
16 H -0.4963 2.3762 -1.2860 16
17 H -0.3811 0.8575 -2.1607 17
18 H 1.0143 1.4924 -1.3023 18