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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 C3H7ONO (Propyl nitrite)
Species Name Level
C3H7ONO Propyl nitrite HF/6-31G*
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prono.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -2.0169 2.0933 0.0000 1
2 C -1.5155 0.6499 0.0000 2
3 C 0.0000 0.5801 0.0000 3
4 O 0.3627 -0.7956 0.0000 4
5 N 1.6899 -0.9579 0.0000 5
6 O 1.9822 -2.0771 0.0000 6
7 H -3.1007 2.1223 0.0000 7
8 H -1.6731 2.6326 0.8778 8
9 H -1.6731 2.6326 -0.8778 9
10 H -1.8894 0.1224 -0.8718 10
11 H -1.8894 0.1224 0.8718 11
12 H 0.4156 1.0577 0.8794 12
13 H 0.4156 1.0577 -0.8794 13