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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 anion)
Species Name Level
C3H3- Propargyl anion HF/6-31G*
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c3h3q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.1409 -1.2161 0.0000 1
2 C 0.0000 0.1146 0.0000 2
3 C 0.0361 1.3918 0.0000 3
4 H -0.2036 -1.7870 0.9171 4
5 H -0.2036 -1.7870 -0.9171 5
6 H 1.0359 1.8321 0.0000 6