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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 C3H6O (Oxetane)
Species Name Level
C3H6O Oxetane HF/6-31G*
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oxetane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 1.0497 1
2 C 0.0000 0.0000 -1.0716 2
3 C 0.0000 1.0274 0.0712 3
4 C 0.0000 -1.0274 0.0712 4
5 H 0.8825 0.0000 -1.6980 5
6 H -0.8825 0.0000 -1.6980 6
7 H 0.8828 1.6524 0.1434 7
8 H -0.8828 1.6524 0.1434 8
9 H -0.8828 -1.6524 0.1434 9
10 H 0.8828 -1.6524 0.1434 10