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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 C4H7NO (Ethoxyacetonitrile)
Species Name Level
C4H7NO Ethoxyacetonitrile HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.6817 2.6019 0.0000 1
2 C -1.1397 1.1582 0.0000 2
3 O 0.0000 0.3366 0.0000 3
4 C -0.2827 -1.0177 0.0000 4
5 C 0.9870 -1.7713 0.0000 5
6 N 1.9426 -2.3816 0.0000 6
7 H -1.5383 3.2680 0.0000 7
8 H -0.0824 2.8083 0.8789 8
9 H -0.0824 2.8083 -0.8789 9
10 H -1.7459 0.9454 -0.8787 10
11 H -1.7459 0.9454 0.8787 11
12 H -0.8503 -1.3116 -0.8790 12
13 H -0.8503 -1.3116 0.8790 13