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

17 10 27 14 53
Choose the bonds for CHONH2 (formamide)
Species Name Level
CHONH2 formamide HF/6-31G*
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formamide.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.1647 0.3816 0.0000 1
2 O 1.1796 -0.2452 0.0000 2
3 N -1.0733 -0.1530 -0.0001 3
4 H 0.1523 1.4722 -0.0000 4
5 H -1.1759 -1.1432 0.0001 5
6 H -1.8883 0.4140 0.0003 6