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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 NH(C2H5)2 (diethylamine)
Species Name Level
NH(C2H5)2 diethylamine HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0168 -0.2670 0.0000 1
2 C 0.0168 0.5202 1.2175 2
3 C 0.0168 0.5202 -1.2175 3
4 C 0.0168 -0.3783 2.4470 4
5 C 0.0168 -0.3783 -2.4470 5
6 H -0.7752 -0.8820 0.0000 6
7 H -0.8304 1.2113 1.2667 7
8 H 0.9137 1.1325 1.2185 8
9 H -0.8304 1.2113 -1.2667 9
10 H 0.9137 1.1325 -1.2185 10
11 H 0.0477 0.2120 3.3575 11
12 H -0.8792 -0.9928 2.4828 12
13 H 0.8760 -1.0392 2.4332 13
14 H 0.0477 0.2120 -3.3575 14
15 H -0.8792 -0.9928 -2.4828 15
16 H 0.8760 -1.0392 -2.4332 16