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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 NH2NO2 (nitramide)
Species Name Level
NH2NO2 nitramide HF/6-31G*
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nh2no2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0598 -1.2172 0.0000 1
2 N 0.0092 0.1381 0.0000 2
3 O 0.0092 0.6698 1.0655 3
4 O 0.0092 0.6698 -1.0655 4
5 H -0.3152 -1.5813 -0.8497 5
6 H -0.3152 -1.5813 0.8497 6