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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=FULL/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1485   0.0000 0.1485 0.0000
O2 0.0000 0.0000 1.3600   0.0000 1.3600 0.0000
N3 0.0000 1.1493 -0.6130   1.1484 -0.6130 -0.0465
N4 0.0000 -1.1493 -0.6130   -1.1484 -0.6130 0.0465
H5 0.2108 1.9725 -0.0798   1.9794 -0.0798 0.1308
H6 0.4375 1.1088 -1.5148   1.1256 -1.5148 0.3923
H7 -0.2108 -1.9725 -0.0798   -1.9794 -0.0798 -0.1308
H8 -0.4375 -1.1088 -1.5148   -1.1256 -1.5148 -0.3923
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2115 1.3788 1.3788 1.9968 2.0464 1.9968 2.0464
O2 1.2115 2.2834 2.2834 2.4512 3.1122 2.4512 3.1122
N3 1.3788 2.2834 2.2987 1.0031 1.0031 3.1740 2.4706
N4 1.3788 2.2834 2.2987 3.1740 2.4706 1.0031 1.0031
H5 1.9968 2.4512 1.0031 3.1740 1.6901 3.9674 3.4603
H6 2.0464 3.1122 1.0031 2.4706 1.6901 3.4603 2.3840
H7 1.9968 2.4512 3.1740 1.0031 3.9674 3.4603 1.6901
H8 2.0464 3.1122 2.4706 1.0031 3.4603 2.3840 1.6901
Maximum atom distance is 3.9674Å 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 123.529 O2 C1 N4 123.529
N3 C1 N4 112.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.980 C1 N3 H6 117.572
C1 N4 H7 112.980 C1 N4 H8 117.572
H5 N3 H6 114.797 H7 N4 H8 114.797

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