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

B1B95/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1429   0.1428 0.0063 0.0000
O2 0.0000 0.0000 1.3522   1.3509 0.0593 0.0000
N3 0.0000 1.1538 -0.6074   -0.6068 -0.0266 1.1538
N4 0.0000 -1.1538 -0.6074   -0.6068 -0.0266 -1.1538
H5 0.2101 1.9746 -0.0700   -0.0792 0.2068 1.9746
H6 0.4253 1.1245 -1.5157   -1.5329 0.3584 1.1245
H7 -0.2101 -1.9746 -0.0700   -0.0608 -0.2130 -1.9746
H8 -0.4253 -1.1245 -1.5157   -1.4956 -0.4914 -1.1245
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2093 1.3763 1.3763 1.9972 2.0485 1.9972 2.0485
O2 1.2093 2.2740 2.2740 2.4425 3.1097 2.4425 3.1097
N3 1.3763 2.2740 2.3076 1.0033 1.0034 3.1812 2.4892
N4 1.3763 2.2740 2.3076 3.1812 2.4892 1.0033 1.0034
H5 1.9972 2.4425 1.0033 3.1812 1.6909 3.9715 3.4782
H6 2.0485 3.1097 1.0034 2.4892 1.6909 3.4782 2.4044
H7 1.9972 2.4425 3.1812 1.0033 3.9715 3.4782 1.6909
H8 2.0485 3.1097 2.4892 1.0034 3.4782 2.4044 1.6909
Maximum atom distance is 3.9715Å 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 123.035 O2 C1 N4 123.035
N3 C1 N4 113.930
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.198 C1 N3 H6 117.969
C1 N4 H7 113.198 C1 N4 H8 117.969
H5 N3 H6 114.831 H7 N4 H8 114.831

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