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: Calculated > Electrostatics > Dipole > Dipole

Calculated electric dipole moments for C3H3NO (Oxazole) at B3PW91/6-311G**

22 04 22 12 11
Electric dipole components in Debye
See section VII.A to change units.
  x y z Total
  -1.321 -0.803 0.000 1.546
Dipole moments along inertial axes
  a b c Total
  1.386 0.684 0.000 1.546

Cartesian coordinates of the atoms. Units are Ångstrom (Å).
Atom number Atom type x y z
1 O -1.099426 0.308094 0.000000
2 C 0.000000 1.094233 0.000000
3 N 1.122786 0.461986 0.000000
4 C 0.751993 -0.872713 0.000000
5 C -0.596287 -0.960000 0.000000
6 H -0.169131 2.159416 0.000000
7 H 1.484247 -1.664629 0.000000
8 H -1.313444 -1.762566 0.000000
click to DISPLAY dipole click to HIDE dipole
click to scale dipole by 10 click to scale dipole by 1
For some molecules the dipole bar may be hidden by the bonds and atoms. The point of the arrow is positive.


The molecular picture below may not be oriented.
picture of