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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 NH3CN+ (cyanamide, amine protonated)
Species Name Level
NH3CN+ cyanamide, amine protonated HF/6-31G*
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nh3cnq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.3126 1
2 N 0.0000 0.0000 -1.0874 2
3 N 0.0000 0.0000 1.4412 3
4 H 0.0000 0.9532 -1.4507 4
5 H 0.8255 -0.4766 -1.4507 5
6 H -0.8255 -0.4766 -1.4507 6