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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 CH3OCH2CN (Methoxyacetonitrile)
Species Name Level
CH3OCH2CN Methoxyacetonitrile HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -2.1193 -0.3683 0.0000 1
2 O -0.7358 -0.5758 0.0000 2
3 C 0.0000 0.5962 0.0000 3
4 C 1.4373 0.2590 0.0000 4
5 N 2.5495 0.0385 0.0000 5
6 H -2.5839 -1.3427 0.0000 6
7 H -2.4359 0.1785 0.8847 7
8 H -2.4359 0.1785 -0.8847 8
9 H -0.2063 1.2008 -0.8793 9
10 H -0.2063 1.2008 0.8793 10