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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 0.0003 -1.0497 0.0000 1
2 C -0.0001 1.0716 0.0000 2
3 C -0.0001 -0.0712 1.0273 3
4 C -0.0001 -0.0712 -1.0273 4
5 H 0.8824 1.6981 0.0000 5
6 H -0.8826 1.6979 0.0000 6
7 H 0.8827 -0.1434 1.6525 7
8 H -0.8830 -0.1436 1.6523 8
9 H 0.8827 -0.1434 -1.6525 9
10 H -0.8830 -0.1436 -1.6523 10