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

TPSSh/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 0.1325   0.1325 0.0011 0.0000
O2 0.0000 0.0000 1.3876   1.3875 0.0114 0.0000
N3 0.0000 1.1670 -0.6060   -0.6060 -0.0050 1.1670
N4 0.0000 -1.1670 -0.6060   -0.6060 -0.0050 -1.1670
H5 0.0000 2.0333 -0.0933   -0.0933 -0.0008 2.0333
H6 -0.0001 1.1993 -1.6128   -1.6127 -0.0134 1.1993
H7 -0.0000 -2.0333 -0.0933   -0.0933 -0.0008 -2.0333
H8 0.0001 -1.1993 -1.6128   -1.6127 -0.0132 -1.1993
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2550 1.3811 1.3811 2.0459 2.1177 2.0459 2.1177
O2 1.2550 2.3100 2.3100 2.5155 3.2312 2.5155 3.2312
N3 1.3811 2.3100 2.3340 1.0067 1.0073 3.2411 2.5716
N4 1.3811 2.3100 2.3340 3.2411 2.5716 1.0067 1.0073
H5 2.0459 2.5155 1.0067 3.2411 1.7334 4.0667 3.5719
H6 2.1177 3.2312 1.0073 2.5716 1.7334 3.5719 2.3986
H7 2.0459 2.5155 3.2411 1.0067 4.0667 3.5719 1.7334
H8 2.1177 3.2312 2.5716 1.0073 3.5719 2.3986 1.7334
Maximum atom distance is 4.0667Å 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 122.327 O2 C1 N4 122.327
N3 C1 N4 115.345
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 117.058 C1 N3 H6 124.164
C1 N4 H7 117.058 C1 N4 H8 124.164
H5 N3 H6 118.778 H7 N4 H8 118.778

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