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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 HCN- (Hydrogen cyanide anion)
Species Name Level
HCN- Hydrogen cyanide anion HF/6-31G*
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hcnq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0764 0.5734 0.0000 1
2 H -0.9928 1.0838 0.0000 2
3 N 0.0764 -0.6463 0.0000 3