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: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH2CONH2 (Urea) 1A C2

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

MP2=FULL/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1484   0.1483 0.0057 0.0000
O2 0.0000 0.0000 1.3637   1.3627 0.0527 0.0000
N3 -0.1224 1.1509 -0.6201   -0.6149 -0.1463 1.1509
N4 0.1224 -1.1509 -0.6201   -0.6243 0.0983 -1.1509
H5 0.0000 1.9858 -0.0706   -0.0705 -0.0027 1.9858
H6 0.3873 1.1577 -1.4889   -1.5027 0.3295 1.1577
H7 0.0000 -1.9858 -0.0706   -0.0705 -0.0027 -1.9858
H8 -0.3873 -1.1577 -1.4889   -1.4728 -0.4446 -1.1577
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2153 1.3892 1.3892 1.9978 2.0422 1.9978 2.0422
O2 1.2153 2.2967 2.2967 2.4496 3.1028 2.4496 3.1028
N3 1.3892 2.2967 2.3147 1.0070 1.0073 3.1868 2.4808
N4 1.3892 2.2967 2.3147 3.1868 2.4808 1.0070 1.0073
H5 1.9978 2.4496 1.0070 3.1868 1.6874 3.9716 3.4703
H6 2.0422 3.1028 1.0073 2.4808 1.6874 3.4703 2.4415
H7 1.9978 2.4496 3.1868 1.0070 3.9716 3.4703 1.6874
H8 2.0422 3.1028 2.4808 1.0073 3.4703 2.4415 1.6874
Maximum atom distance is 3.9716Å between atoms H5 and H7.
picture of Urea
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 N3 123.582 O2 C1 N4 123.582
N3 C1 N4 112.837
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.984 C1 N3 H6 115.982
C1 N4 H7 111.984 C1 N4 H8 115.982
H5 N3 H6 113.802 H7 N4 H8 113.802

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.