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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 C3H3NO (Isoxazole)
Species Name Level
C3H3NO Isoxazole HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.1173 0.3697 0.0000 1
2 C 0.5956 -0.9598 0.0000 2
3 C 0.0000 1.1100 0.0000 3
4 N -0.6859 -0.9684 0.0000 4
5 O -1.0703 0.3367 0.0000 5
6 H 2.1360 0.6909 0.0000 6
7 H 1.1280 -1.8892 0.0000 7
8 H -0.1777 2.1643 0.0000 8