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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 CH2N4 (1H-Tetrazole)
Species Name Level
CH2N4 1H-Tetrazole HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.0527 0.2257 0.0000 1
2 N 0.0000 1.0389 0.0000 2
3 N -1.0954 0.2914 0.0000 3
4 N -0.7164 -0.9020 0.0000 4
5 N 0.6222 -0.9895 0.0000 5
6 H 2.0723 0.5431 0.0000 6
7 H -0.0615 2.0311 0.0000 7