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Geometry for NH2CONH2 (Urea) 1A C2

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

HSEh1PBE/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1440   0.0000 0.1440 0.0000
O2 0.0000 0.0000 1.3591   0.0000 1.3591 0.0000
N3 0.0000 1.1586 -0.6149   1.1575 -0.6149 -0.0506
N4 0.0000 -1.1586 -0.6149   -1.1575 -0.6149 0.0506
H5 0.2446 1.9725 -0.0621   1.9813 -0.0621 0.1582
H6 0.4902 1.1145 -1.5016   1.1349 -1.5016 0.4411
H7 -0.2446 -1.9725 -0.0621   -1.9813 -0.0621 -0.1582
H8 -0.4902 -1.1145 -1.5016   -1.1349 -1.5016 -0.4411
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2151 1.3850 1.3850 1.9982 2.0470 1.9982 2.0470
O2 1.2151 2.2889 2.2889 2.4434 3.1090 2.4434 3.1090
N3 1.3850 2.2889 2.3172 1.0138 1.0141 3.1889 2.4887
N4 1.3850 2.2889 2.3172 3.1889 2.4887 1.0138 1.0141
H5 1.9982 2.4434 1.0138 3.1889 1.6936 3.9752 3.4845
H6 2.0470 3.1090 1.0141 2.4887 1.6936 3.4845 2.4352
H7 1.9982 2.4434 3.1889 1.0138 3.9752 3.4845 1.6936
H8 2.0470 3.1090 2.4887 1.0141 3.4845 2.4352 1.6936
Maximum atom distance is 3.9752Å 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 123.226 O2 C1 N4 123.226
N3 C1 N4 113.547
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.886 C1 N3 H6 116.279
C1 N4 H7 111.886 C1 N4 H8 116.279
H5 N3 H6 113.266 H7 N4 H8 113.266

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