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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 NH2NO (Nitrosamide)
Species Name Level
NH2NO Nitrosamide HF/6-31G*
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nh2no.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O -1.0976 0.2163 0.0063 1
2 N -0.1493 -0.4916 0.0047 2
3 N 1.0043 0.1412 -0.0550 3
4 H 0.9955 1.1264 0.1185 4
5 H 1.8002 -0.4045 0.1829 5