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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 55
Choose the bonds for CHNCH2 (2H-Azirine)
Species Name Level
CHNCH2 2H-Azirine HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.8533 -0.1600 0.0000 1
2 C 0.0000 0.7307 0.0000 2
3 C 0.6425 -0.5266 0.0000 3
4 H 0.0531 1.8026 0.0000 4
5 H 1.0326 -0.9538 0.9093 5
6 H 1.0326 -0.9538 -0.9093 6