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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

MP2/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1473   0.1472 0.0065 0.0000
O2 0.0000 0.0000 1.3646   1.3632 0.0599 0.0000
N3 0.0000 1.1582 -0.6183   -0.6177 -0.0271 1.1582
N4 0.0000 -1.1582 -0.6183   -0.6177 -0.0271 -1.1582
H5 0.2267 1.9763 -0.0748   -0.0847 0.2232 1.9763
H6 0.4910 1.1081 -1.4973   -1.5174 0.4249 1.1081
H7 -0.2267 -1.9763 -0.0748   -0.0648 -0.2298 -1.9763
H8 -0.4910 -1.1081 -1.4973   -1.4743 -0.5562 -1.1081
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2172 1.3884 1.3884 2.0016 2.0430 2.0016 2.0430
O2 1.2172 2.2963 2.2963 2.4554 3.1079 2.4554 3.1079
N3 1.3884 2.2963 2.3164 1.0079 1.0081 3.1893 2.4799
N4 1.3884 2.2963 2.3164 3.1893 2.4799 1.0079 1.0081
H5 2.0016 2.4554 1.0079 3.1893 1.6873 3.9784 3.4716
H6 2.0430 3.1079 1.0081 2.4799 1.6873 3.4716 2.4240
H7 2.0016 2.4554 3.1893 1.0079 3.9784 3.4716 1.6873
H8 2.0430 3.1079 2.4799 1.0081 3.4716 2.4240 1.6873
Maximum atom distance is 3.9784Å 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 123.467 O2 C1 N4 123.467
N3 C1 N4 113.066
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.315 C1 N3 H6 116.062
C1 N4 H7 112.315 C1 N4 H8 116.062
H5 N3 H6 113.635 H7 N4 H8 113.635

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