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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 C4H2N2 (Fumaronitrile)
Species Name Level
C4H2N2 Fumaronitrile HF/6-31G*
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c4h2n2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.3370 0.5693 0.0000 1
2 C 0.3370 -0.5693 0.0000 2
3 C 0.3370 1.8419 0.0000 3
4 C -0.3370 -1.8419 0.0000 4
5 N 0.8538 2.8528 0.0000 5
6 N -0.8538 -2.8528 0.0000 6
7 H -1.4101 0.5957 0.0000 7
8 H 1.4101 -0.5957 0.0000 8