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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 HCNCH2+ (2H-Azirine cation)
Species Name Level
HCNCH2+ 2H-Azirine cation HF/6-31G*
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hcnch2q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.7717 0.0000 1
2 C 0.8565 -0.0399 0.0000 2
3 C -0.7682 -0.5040 0.0000 3
4 H 1.8220 -0.5139 0.0000 4
5 H -1.1759 -0.8124 0.9424 5
6 H -1.1759 -0.8124 -0.9424 6