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Geometry for NH2CONH2 (Urea) 1A1 C2V

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

HSEh1PBE/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1440   0.0000 0.1440 0.0000
O2 0.0000 0.0000 1.3810   0.0000 1.3810 0.0000
N3 0.0000 1.1540 -0.6058   1.1540 -0.6058 0.0000
N4 0.0000 -1.1540 -0.6058   -1.1540 -0.6058 0.0000
H5 0.0000 2.0273 -0.1009   2.0273 -0.1009 0.0000
H6 0.0000 1.1719 -1.6143   1.1719 -1.6143 0.0000
H7 0.0000 -2.0273 -0.1009   -2.0273 -0.1009 0.0000
H8 0.0000 -1.1719 -1.6143   -1.1719 -1.6143 0.0000
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2370 1.3762 1.3762 2.0420 2.1131 2.0420 2.1131
O2 1.2370 2.2977 2.2977 2.5111 3.2164 2.5111 3.2164
N3 1.3762 2.2977 2.3080 1.0088 1.0087 3.2211 2.5352
N4 1.3762 2.2977 2.3080 3.2211 2.5352 1.0088 1.0087
H5 2.0420 2.5111 1.0088 3.2211 1.7385 4.0545 3.5391
H6 2.1131 3.2164 1.0087 2.5352 1.7385 3.5391 2.3438
H7 2.0420 2.5111 3.2211 1.0088 4.0545 3.5391 1.7385
H8 2.1131 3.2164 2.5352 1.0087 3.5391 2.3438 1.7385
Maximum atom distance is 4.0545Å 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 123.016 O2 C1 N4 123.016
N3 C1 N4 113.968
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.945 C1 N3 H6 124.033
C1 N4 H7 116.945 C1 N4 H8 124.033
H5 N3 H6 119.022 H7 N4 H8 119.022

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