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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 H2NO3+ (Nitric Acid, Protonated)
Species Name Level
H2NO3+ Nitric Acid, Protonated HF/6-31G*
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h2no3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 0.0909 1
2 O 0.0000 0.0000 1.2344 2
3 O 0.0000 1.0437 -0.6467 3
4 O 0.0000 -1.0437 -0.6467 4
5 H 0.0000 1.8304 -0.0820 5
6 H 0.0000 -1.8304 -0.0820 6