<
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for CH3NCO (methylisocyante)
Species Name Level
CH3NCO methylisocyante HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
ch3nco.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.3003 1.1590 0.0000 1
2 N 0.0000 0.5470 0.0000 2
3 C -0.5489 -0.4978 0.0000 3
4 O -1.1751 -1.4713 0.0000 4
5 H 1.1781 2.2315 0.0000 5
6 H 1.8573 0.8713 0.8827 6
7 H 1.8573 0.8713 -0.8827 7