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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 CH5N2O+ (urea, N-protonated)
Species Name Level
CH5N2O+ urea, N-protonated HF/6-31G*
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ch4n2oq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.2496 0.0000 1
2 O 0.7382 1.1539 0.0000 2
3 N 0.6489 -1.1425 0.0000 3
4 N -1.3213 0.1798 0.0000 4
5 H 1.6521 -0.9914 0.0000 5
6 H 0.4122 -1.6875 0.8217 6
7 H -1.8274 1.0428 0.0000 7
8 H -1.8479 -0.6659 0.0000 8
9 H 0.4122 -1.6875 -0.8217 9