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

mPW1PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1421   0.1421 0.0000 0.0000
O2 0.0000 0.0000 1.3588   1.3588 0.0003 0.0000
N3 -0.1198 1.1511 -0.6124   -0.6124 -0.1199 1.1511
N4 0.1198 -1.1511 -0.6124   -0.6125 0.1196 -1.1511
H5 0.0000 1.9871 -0.0639   -0.0639 -0.0000 1.9871
H6 0.3357 1.1714 -1.5108   -1.5109 0.3354 1.1714
H7 0.0000 -1.9871 -0.0639   -0.0639 -0.0000 -1.9871
H8 -0.3357 -1.1714 -1.5108   -1.5107 -0.3361 -1.1714
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2167 1.3816 1.3816 1.9977 2.0536 1.9977 2.0536
O2 1.2167 2.2859 2.2859 2.4439 3.1177 2.4439 3.1177
N3 1.3816 2.2859 2.3147 1.0070 1.0075 3.1880 2.4996
N4 1.3816 2.2859 2.3147 3.1880 2.4996 1.0070 1.0075
H5 1.9977 2.4439 1.0070 3.1880 1.6946 3.9742 3.4903
H6 2.0536 3.1177 1.0075 2.4996 1.6946 3.4903 2.4371
H7 1.9977 2.4439 3.1880 1.0070 3.9742 3.4903 1.6946
H8 2.0536 3.1177 2.4996 1.0075 3.4903 2.4371 1.6946
Maximum atom distance is 3.9742Å 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 123.103 O2 C1 N4 123.103
N3 C1 N4 113.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.573 C1 N3 H6 117.683
C1 N4 H7 112.573 C1 N4 H8 117.683
H5 N3 H6 114.535 H7 N4 H8 114.535

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