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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 CNH2+ (N-protonated hydrogen isocyanide)
Species Name Level
CNH2+ N-protonated hydrogen isocyanide HF/6-31G*
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cnh2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.8112 1
2 N 0.0000 0.0000 0.4230 2
3 H 0.0000 0.8733 0.9532 3
4 H 0.0000 -0.8733 0.9532 4