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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

BLYP/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 0.1461   0.1461 -0.0009 0.0000
O2 0.0000 0.0000 1.3787   1.3787 -0.0088 0.0000
N3 -0.1419 1.1667 -0.6242   -0.6251 -0.1379 1.1667
N4 0.1419 -1.1667 -0.6242   -0.6233 0.1459 -1.1667
H5 0.0000 2.0065 -0.0653   -0.0653 0.0004 2.0065
H6 0.3492 1.1891 -1.5182   -1.5159 0.3589 1.1891
H7 0.0000 -2.0065 -0.0653   -0.0653 0.0004 -2.0065
H8 -0.3492 -1.1891 -1.5182   -1.5204 -0.3395 -1.1891
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2327 1.4052 1.4052 2.0176 2.0750 2.0176 2.0750
O2 1.2327 2.3223 2.3223 2.4721 3.1509 2.4721 3.1509
N3 1.4052 2.3223 2.3505 1.0188 1.0202 3.2251 2.5282
N4 1.4052 2.3223 2.3505 3.2251 2.5282 1.0188 1.0202
H5 2.0176 2.4721 1.0188 3.2251 1.7032 4.0129 3.5277
H6 2.0750 3.1509 1.0202 2.5282 1.7032 3.5277 2.4787
H7 2.0176 2.4721 3.2251 1.0188 4.0129 3.5277 1.7032
H8 2.0750 3.1509 2.5282 1.0202 3.5277 2.4787 1.7032
Maximum atom distance is 4.0129Å 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 123.242 O2 C1 N4 123.242
N3 C1 N4 113.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.688 C1 N3 H6 116.744
C1 N4 H7 111.688 C1 N4 H8 116.744
H5 N3 H6 113.299 H7 N4 H8 113.299

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