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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

B3LYP/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 0.1466   0.1463 -0.0098 0.0000
O2 0.0000 0.0000 1.3604   1.3574 -0.0912 0.0000
N3 -0.1184 1.1561 -0.6145   -0.6211 -0.0769 1.1561
N4 0.1184 -1.1561 -0.6145   -0.6052 0.1593 -1.1561
H5 0.0000 1.9967 -0.0703   -0.0701 0.0047 1.9967
H6 0.3477 1.1776 -1.5095   -1.4827 0.4482 1.1776
H7 0.0000 -1.9967 -0.0703   -0.0701 0.0047 -1.9967
H8 -0.3477 -1.1776 -1.5095   -1.5294 -0.2457 -1.1776
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2138 1.3892 1.3892 2.0084 2.0616 2.0084 2.0616
O2 1.2138 2.2915 2.2915 2.4564 3.1215 2.4564 3.1215
N3 1.3892 2.2915 2.3243 1.0084 1.0092 3.2016 2.5099
N4 1.3892 2.2915 2.3243 3.2016 2.5099 1.0084 1.0092
H5 2.0084 2.4564 1.0084 3.2016 1.6920 3.9933 3.5026
H6 2.0616 3.1215 1.0092 2.5099 1.6920 3.5026 2.4558
H7 2.0084 2.4564 3.2016 1.0084 3.9933 3.5026 1.6920
H8 2.0616 3.1215 2.5099 1.0092 3.5026 2.4558 1.6920
Maximum atom distance is 3.9933Å 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 123.224 O2 C1 N4 123.224
N3 C1 N4 113.551
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.829 C1 N3 H6 117.662
C1 N4 H7 112.829 C1 N4 H8 117.662
H5 N3 H6 113.991 H7 N4 H8 113.991

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