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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 NH2CH2NH2 (diaminomethane)
Species Name Level
NH2CH2NH2 diaminomethane HF/6-31G*
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nh2ch2nh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.5536 1
2 N 0.0000 1.2470 -0.1866 2
3 N 0.0000 -1.2470 -0.1866 3
4 H 0.8710 0.0000 1.1966 4
5 H -0.8710 0.0000 1.1966 5
6 H 0.8076 1.3204 -0.7757 6
7 H -0.8076 1.3204 -0.7757 7
8 H -0.8076 -1.3204 -0.7757 8
9 H 0.8076 -1.3204 -0.7757 9