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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 H2NCOHNH2+ (urea, protonated)
Species Name Level
H2NCOHNH2+ urea, protonated HF/6-31G*
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ureahq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 -0.0082 0.0000 1
2 O 0.9164 -0.9186 0.0000 2
3 N 0.2914 1.2725 0.0000 3
4 N -1.2277 -0.4542 0.0000 4
5 H 1.8180 -0.6097 0.0000 5
6 H 1.2343 1.5997 0.0000 6
7 H -0.4226 1.9704 0.0000 7
8 H -1.3870 -1.4410 0.0000 8
9 H -2.0206 0.1507 0.0000 9