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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 CH3C(OH)=NH (Ethaninidic acid)
Species Name Level
CH3C(OH)=NH Ethaninidic acid HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.1369 0.0000 1
2 C 0.8837 -1.0777 0.0000 2
3 N 0.3218 1.3456 0.0000 3
4 O -1.2921 -0.2090 0.0000 4
5 H 1.9297 -0.8021 0.0000 5
6 H 0.6712 -1.6814 0.8749 6
7 H 0.6712 -1.6814 -0.8749 7
8 H 1.3151 1.4705 0.0000 8
9 H -1.8056 0.5924 0.0000 9