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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

MP3=FULL/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1425   0.0000 0.1425 0.0000
O2 0.0000 0.0000 1.3606   0.0000 1.3606 0.0000
N3 0.0000 1.1603 -0.6136   1.1594 -0.6136 -0.0462
N4 0.0000 -1.1603 -0.6136   -1.1594 -0.6136 0.0462
H5 0.2123 1.9794 -0.0707   1.9863 -0.0707 0.1334
H6 0.4648 1.1233 -1.5042   1.1409 -1.5042 0.4197
H7 -0.2123 -1.9794 -0.0707   -1.9863 -0.0707 -0.1334
H8 -0.4648 -1.1233 -1.5042   -1.1409 -1.5042 -0.4197
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2182 1.3849 1.3849 2.0021 2.0468 2.0021 2.0468
O2 1.2182 2.2899 2.2899 2.4519 3.1121 2.4519 3.1121
N3 1.3849 2.2899 2.3206 1.0053 1.0053 3.1934 2.4948
N4 1.3849 2.2899 2.3206 3.1934 2.4948 1.0053 1.0053
H5 2.0021 2.4519 1.0053 3.1934 1.6887 3.9815 3.4843
H6 2.0468 3.1121 1.0053 2.4948 1.6887 3.4843 2.4313
H7 2.0021 2.4519 3.1934 1.0053 3.9815 3.4843 1.6887
H8 2.0468 3.1121 2.4948 1.0053 3.4843 2.4313 1.6887
Maximum atom distance is 3.9815Å 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 123.086 O2 C1 N4 123.086
N3 C1 N4 113.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.821 C1 N3 H6 116.921
C1 N4 H7 112.821 C1 N4 H8 116.921
H5 N3 H6 114.255 H7 N4 H8 114.255

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