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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

PBEPBE/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1477   0.1476 0.0064 0.0000
O2 0.0000 0.0000 1.3980   1.3967 0.0606 0.0000
N3 0.0000 1.1640 -0.6159   -0.6153 -0.0267 1.1640
N4 0.0000 -1.1640 -0.6159   -0.6153 -0.0267 -1.1640
H5 -0.0222 2.0439 -0.1031   -0.1021 -0.0266 2.0439
H6 -0.1708 1.1789 -1.6212   -1.6122 -0.2410 1.1789
H7 0.0222 -2.0439 -0.1031   -0.1040 0.0177 -2.0439
H8 0.1708 -1.1789 -1.6212   -1.6270 0.1003 -1.1789
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2503 1.3921 1.3921 2.0594 2.1326 2.0594 2.1326
O2 1.2503 2.3261 2.3261 2.5361 3.2457 2.5361 3.2457
N3 1.3921 2.3261 2.3279 1.0187 1.0198 3.2487 2.5551
N4 1.3921 2.3261 2.3279 3.2487 2.5551 1.0187 1.0198
H5 2.0594 2.5361 1.0187 3.2487 1.7535 4.0881 3.5676
H6 2.1326 3.2457 1.0198 2.5551 1.7535 3.5676 2.3824
H7 2.0594 2.5361 3.2487 1.0187 4.0881 3.5676 1.7535
H8 2.1326 3.2457 2.5551 1.0198 3.5676 2.3824 1.7535
Maximum atom distance is 4.0881Å 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 123.265 O2 C1 N4 123.265
N3 C1 N4 113.469
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.500 C1 N3 H6 123.568
C1 N4 H7 116.500 C1 N4 H8 123.568
H5 N3 H6 118.678 H7 N4 H8 118.678

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