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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 NH2CONH2 (Urea)
Species Name Level
NH2CONH2 Urea HF/6-31G*
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urea.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.1441 1
2 O 0.0000 0.0000 1.3415 2
3 N 0.0000 1.1515 -0.6042 3
4 N 0.0000 -1.1515 -0.6042 4
5 H 0.2001 1.9694 -0.0714 5
6 H 0.4402 1.1242 -1.4975 6
7 H -0.2001 -1.9694 -0.0714 7
8 H -0.4402 -1.1242 -1.4975 8