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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for NH2CN (cyanamide)
Species Name Level
NH2CN cyanamide HF/6-31G*
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cyanamide.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.2254 1
2 N 0.0000 0.0000 1.3653 2
3 N 0.0000 0.0000 -1.1006 3
4 H 0.0000 0.8566 -1.6025 4
5 H 0.0000 -0.8566 -1.6025 5