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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 CH3NO (nitrosomethane)
Species Name Level
CH3NO nitrosomethane HF/6-31G*
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ch3no.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.9271 -0.5721 0.0000 1
2 N 0.0000 0.5603 0.0000 2
3 O 1.1340 0.2464 0.0000 3
4 H -0.3950 -1.5140 0.0000 4
5 H -1.5574 -0.4737 0.8763 5
6 H -1.5574 -0.4737 -0.8763 6