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

PBEPBE/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 0.1441   0.1439 0.0066 0.0000
O2 0.0000 0.0000 1.3687   1.3673 0.0628 0.0000
N3 0.0000 1.1663 -0.6164   -0.6158 -0.0283 1.1663
N4 0.0000 -1.1663 -0.6164   -0.6158 -0.0283 -1.1663
H5 0.2330 1.9872 -0.0676   -0.0782 0.2296 1.9872
H6 0.4528 1.1334 -1.5247   -1.5438 0.3824 1.1334
H7 -0.2330 -1.9872 -0.0676   -0.0568 -0.2358 -1.9872
H8 -0.4528 -1.1334 -1.5247   -1.5023 -0.5223 -1.1334
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2246 1.3923 1.3923 2.0119 2.0674 2.0119 2.0674
O2 1.2246 2.3024 2.3024 2.4629 3.1402 2.4629 3.1402
N3 1.3923 2.3024 2.3326 1.0146 1.0154 3.2093 2.5136
N4 1.3923 2.3024 2.3326 3.2093 2.5136 1.0146 1.0154
H5 2.0119 2.4629 1.0146 3.2093 1.7031 4.0015 3.5116
H6 2.0674 3.1402 1.0154 2.5136 1.7031 3.5116 2.4409
H7 2.0119 2.4629 3.2093 1.0146 4.0015 3.5116 1.7031
H8 2.0674 3.1402 2.5136 1.0154 3.5116 2.4409 1.7031
Maximum atom distance is 4.0015Å 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 123.108 O2 C1 N4 123.108
N3 C1 N4 113.785
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.472 C1 N3 H6 117.477
C1 N4 H7 112.472 C1 N4 H8 117.477
H5 N3 H6 114.063 H7 N4 H8 114.063

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