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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)2NH2+ (dimethylammonium cation)
Species Name Level
(CH3)2NH2+ dimethylammonium cation HF/6-31G*
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dmam.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 0.5381 1
2 C 0.0000 1.2593 -0.2746 2
3 C 0.0000 -1.2593 -0.2746 3
4 H 0.8042 0.0000 1.1491 4
5 H -0.8042 0.0000 1.1491 5
6 H 0.0000 2.1049 0.3958 6
7 H 0.0000 -2.1049 0.3958 7
8 H 0.8858 1.2673 -0.8903 8
9 H -0.8858 1.2673 -0.8903 9
10 H -0.8858 -1.2673 -0.8903 10
11 H 0.8858 -1.2673 -0.8903 11