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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 CHNHCH (1H-Azirine)
Species Name Level
CHNHCH 1H-Azirine HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N -0.0360 0.8809 0.0000 1
2 C -0.0360 -0.4706 0.6277 2
3 C -0.0360 -0.4706 -0.6277 3
4 H 0.9074 1.2395 0.0000 4
5 H -0.1115 -0.8791 1.6081 5
6 H -0.1115 -0.8791 -1.6081 6