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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for C2H4O+ (ethylene oxide cation)
Species Name Level
C2H4O+ ethylene oxide cation HF/6-31G*
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c2h4oq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 0.8934 1
2 C 0.0000 0.7214 -0.4201 2
3 C 0.0000 -0.7214 -0.4201 3
4 H 0.9188 1.2705 -0.5264 4
5 H -0.9188 1.2705 -0.5264 5
6 H -0.9188 -1.2705 -0.5264 6
7 H 0.9188 -1.2705 -0.5264 7