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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 CN2 (3H-Diazirin-3-ylidene)
Species Name Level
CN2 3H-Diazirin-3-ylidene HF/6-31G*
Select two atoms.
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cn2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.8428 1
2 N 0.0000 0.6240 -0.3612 2
3 N 0.0000 -0.6240 -0.3612 3