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

QCISD/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1457   0.0000 0.1457 0.0000
O2 0.0000 0.0000 1.3677   0.0000 1.3677 0.0000
N3 0.0000 1.1608 -0.6211   1.1597 -0.6211 -0.0497
N4 0.0000 -1.1608 -0.6211   -1.1597 -0.6211 0.0497
H5 0.2253 1.9739 -0.0703   1.9817 -0.0703 0.1407
H6 0.5083 1.1120 -1.4901   1.1327 -1.4901 0.4603
H7 -0.2253 -1.9739 -0.0703   -1.9817 -0.0703 -0.1407
H8 -0.5083 -1.1120 -1.4901   -1.1327 -1.4901 -0.4603
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2221 1.3911 1.3911 1.9984 2.0422 1.9984 2.0422
O2 1.2221 2.3027 2.3027 2.4525 3.1084 2.4525 3.1084
N3 1.3911 2.3027 2.3215 1.0076 1.0080 3.1906 2.4857
N4 1.3911 2.3027 2.3215 3.1906 2.4857 1.0076 1.0080
H5 1.9984 2.4525 1.0076 3.1906 1.6849 3.9734 3.4751
H6 2.0422 3.1084 1.0080 2.4857 1.6849 3.4751 2.4453
H7 1.9984 2.4525 3.1906 1.0076 3.9734 3.4751 1.6849
H8 2.0422 3.1084 2.4857 1.0080 3.4751 2.4453 1.6849
Maximum atom distance is 3.9734Å 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 123.446 O2 C1 N4 123.446
N3 C1 N4 113.107
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.844 C1 N3 H6 115.773
C1 N4 H7 111.844 C1 N4 H8 115.773
H5 N3 H6 113.425 H7 N4 H8 113.425

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