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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 N2H4+ (hydrazine cation)
Species Name Level
N2H4+ hydrazine cation HF/6-31G*
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n2h4q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.6461 0.0000 1
2 N 0.0000 -0.6461 0.0000 2
3 H -0.1095 1.1340 0.8685 3
4 H 0.1095 -1.1340 0.8685 4
5 H -0.1095 1.1340 -0.8685 5
6 H 0.1095 -1.1340 -0.8685 6