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

B3PW91/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1455   0.1451 -0.0100 0.0000
O2 0.0000 0.0000 1.3581   1.3549 -0.0932 0.0000
N3 -0.1173 1.1525 -0.6129   -0.6195 -0.0750 1.1525
N4 0.1173 -1.1525 -0.6129   -0.6034 0.1591 -1.1525
H5 0.0000 1.9924 -0.0692   -0.0690 0.0047 1.9924
H6 0.3432 1.1747 -1.5095   -1.4824 0.4459 1.1747
H7 0.0000 -1.9924 -0.0692   -0.0690 0.0047 -1.9924
H8 -0.3432 -1.1747 -1.5095   -1.5295 -0.2388 -1.1747
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2127 1.3846 1.3846 2.0039 2.0583 2.0039 2.0583
O2 1.2127 2.2863 2.2863 2.4509 3.1179 2.4509 3.1179
N3 1.3846 2.2863 2.3169 1.0074 1.0082 3.1937 2.5041
N4 1.3846 2.2863 2.3169 3.1937 2.5041 1.0074 1.0082
H5 2.0039 2.4509 1.0074 3.1937 1.6914 3.9848 3.4961
H6 2.0583 3.1179 1.0082 2.5041 1.6914 3.4961 2.4475
H7 2.0039 2.4509 3.1937 1.0074 3.9848 3.4961 1.6914
H8 2.0583 3.1179 2.5041 1.0082 3.4961 2.4475 1.6914
Maximum atom distance is 3.9848Å 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 123.211 O2 C1 N4 123.211
N3 C1 N4 113.578
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.862 C1 N3 H6 117.822
C1 N4 H7 112.862 C1 N4 H8 117.822
H5 N3 H6 114.110 H7 N4 H8 114.110

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