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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 NH2CCNH2 (Diaminoacetylene)
Species Name Level
NH2CCNH2 Diaminoacetylene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0057 0.5946 -0.0096 1
2 C -0.0057 -0.5946 -0.0096 2
3 N -0.0057 1.9507 -0.0491 3
4 N 0.0057 -1.9507 -0.0491 4
5 H -0.3223 2.3911 0.7883 5
6 H 0.8369 2.3645 -0.3875 6
7 H 0.3223 -2.3911 0.7883 7
8 H -0.8369 -2.3645 -0.3875 8