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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 NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)
Species Name Level
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.0964 1
2 O 0.0000 0.0000 1.2976 2
3 N 0.0000 1.1497 -0.6495 3
4 N 0.0000 -1.1497 -0.6495 4
5 C -0.2115 2.4198 0.0146 5
6 C 0.2115 -2.4198 0.0146 6
7 H -0.3769 1.0725 -1.5678 7
8 H 0.3769 -1.0725 -1.5678 8
9 H -0.0093 3.2157 -0.6908 9
10 H 0.0093 -3.2157 -0.6908 10
11 H 0.4734 2.5065 0.8439 11
12 H -0.4734 -2.5065 0.8439 12
13 H -1.2230 2.5301 0.3939 13
14 H 1.2230 -2.5301 0.3939 14