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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 CH2COH+ (ketene, protonated)
Species Name Level
CH2COH+ ketene, protonated HF/6-31G*
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ch2cohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.2350 1.2573 0.0000 1
2 C 0.0000 0.0082 0.0000 2
3 O 0.3119 -1.1671 0.0000 3
4 H -0.3377 1.7783 0.9392 4
5 H -0.3377 1.7783 -0.9392 5
6 H -0.4104 -1.8129 0.0000 6