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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 NH3COOH+ (protonated Carbamic acid)
Species Name Level
NH3COOH+ protonated Carbamic acid HF/6-31G*
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nh3coohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.2375 0.0000 1
2 O 0.6931 1.1674 0.0000 2
3 N 0.6038 -1.1381 0.0000 3
4 O -1.2830 0.0838 0.0000 4
5 H 1.6148 -1.0573 0.0000 5
6 H 0.3119 -1.6668 0.8168 6
7 H -1.7461 0.9241 0.0000 7
8 H 0.3119 -1.6668 -0.8168 8