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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 HOCH2CH2NH2 (monoethanolamine)
Species Name Level
HOCH2CH2NH2 monoethanolamine HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -1.3768 -0.5550 0.1195 1
2 C -0.6335 0.6356 -0.2780 2
3 C 0.7799 0.5432 0.2772 3
4 O 1.4241 -0.6097 -0.1728 4
5 H -1.6619 -0.4961 1.0787 5
6 H -2.2064 -0.6691 -0.4285 6
7 H -1.0991 1.5681 0.0433 7
8 H -0.5798 0.6501 -1.3606 8
9 H 1.3683 1.3927 -0.0478 9
10 H 0.7457 0.5669 1.3676 10
11 H 0.7994 -1.3224 -0.1019 11