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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 55
Choose the bonds for C3H2O (Propadienal)
Species Name Level
C3H2O Propadienal HF/6-31G*
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c3h2o.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0002 -1.8553 0.0000 1
2 C 0.0000 -0.5510 0.0000 2
3 C -0.0001 0.7175 0.0000 3
4 O -0.0002 1.8732 0.0000 4
5 H 0.9151 -2.4264 0.0000 5
6 H -0.9144 -2.4267 0.0000 6