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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 C3H3N2- (imidizolyl anion)
Species Name Level
C3H3N2- imidizolyl anion HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.0845 1
2 N 0.0000 1.1315 0.3911 2
3 N 0.0000 -1.1315 0.3911 3
4 C 0.0000 0.6860 -0.8909 4
5 C 0.0000 -0.6860 -0.8909 5
6 H 0.0000 0.0000 2.1640 6
7 H 0.0000 1.3644 -1.7281 7
8 H 0.0000 -1.3644 -1.7281 8