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

B3LYP/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1783   0.1778 -0.0135 0.0000
O2 0.0000 0.0000 1.4293   1.4252 -0.1081 0.0000
N3 0.0000 1.2083 -0.6645   -0.6626 0.0503 1.2083
N4 0.0000 -1.2083 -0.6645   -0.6626 0.0503 -1.2083
H5 0.3835 2.0115 -0.1035   -0.0742 0.3902 2.0115
H6 0.6290 1.0704 -1.4975   -1.4457 0.7405 1.0704
H7 -0.3835 -2.0115 -0.1035   -0.1322 -0.3745 -2.0115
H8 -0.6290 -1.0704 -1.4975   -1.5408 -0.5140 -1.0704
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2510 1.4732 1.4732 2.0670 2.0857 2.0670 2.0857
O2 1.2510 2.4174 2.4174 2.5578 3.1793 2.5578 3.1793
N3 1.4732 2.4174 2.4166 1.0521 1.0529 3.2907 2.5064
N4 1.4732 2.4174 2.4166 3.2907 2.5064 1.0521 1.0529
H5 2.0670 2.5578 1.0521 3.2907 1.6998 4.0954 3.5308
H6 2.0857 3.1793 1.0529 2.5064 1.6998 3.5308 2.4831
H7 2.0670 2.5578 3.2907 1.0521 4.0954 3.5308 1.6998
H8 2.0857 3.1793 2.5064 1.0529 3.5308 2.4831 1.6998
Maximum atom distance is 4.0954Å 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 124.897 O2 C1 N4 124.897
N3 C1 N4 110.205
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 108.726 C1 N3 H6 110.197
C1 N4 H7 108.726 C1 N4 H8 110.197
H5 N3 H6 107.704 H7 N4 H8 107.704

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