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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 C2H2N2O (Furazan)
Species Name Level
C2H2N2O Furazan HF/6-31G*
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furazan.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 1.1004 1
2 N 0.0000 1.1022 0.3511 2
3 N 0.0000 -1.1022 0.3511 3
4 C 0.0000 0.7144 -0.8635 4
5 C 0.0000 -0.7144 -0.8635 5
6 H 0.0000 1.4063 -1.6780 6
7 H 0.0000 -1.4063 -1.6780 7