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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 C3H3+ (Propargyl cation)
Species Name Level
C3H3+ Propargyl cation HF/6-31G*
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c3h3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -1.2342 1
2 C 0.0000 0.0000 0.1082 2
3 C 0.0000 0.0000 1.3217 3
4 H 0.0000 0.9288 -1.7811 4
5 H 0.0000 -0.9288 -1.7811 5
6 H 0.0000 0.0000 2.3881 6