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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

B97D3/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 0.1457   0.1456 0.0056 0.0000
O2 0.0000 0.0000 1.3662   1.3652 0.0524 0.0000
N3 0.0000 1.1658 -0.6155   -0.6151 -0.0236 1.1658
N4 0.0000 -1.1658 -0.6155   -0.6151 -0.0236 -1.1658
H5 0.2365 1.9835 -0.0728   -0.0818 0.2335 1.9835
H6 0.4483 1.1302 -1.5203   -1.5364 0.3897 1.1302
H7 -0.2365 -1.9835 -0.0728   -0.0636 -0.2391 -1.9835
H8 -0.4483 -1.1302 -1.5203   -1.5020 -0.5062 -1.1302
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2205 1.3924 1.3924 2.0095 2.0625 2.0095 2.0625
O2 1.2205 2.2992 2.2992 2.4619 3.1322 2.4619 3.1322
N3 1.3924 2.2992 2.3317 1.0095 1.0104 3.2045 2.5083
N4 1.3924 2.2992 2.3317 3.2045 2.5083 1.0095 1.0104
H5 2.0095 2.4619 1.0095 3.2045 1.6937 3.9952 3.5014
H6 2.0625 3.1322 1.0104 2.5083 1.6937 3.5014 2.4317
H7 2.0095 2.4619 3.2045 1.0095 3.9952 3.5014 1.6937
H8 2.0625 3.1322 2.5083 1.0104 3.5014 2.4317 1.6937
Maximum atom distance is 3.9952Å 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 123.255 O2 C1 N4 123.255
N3 C1 N4 113.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.323 C1 N3 H6 118.299
C1 N4 H7 113.323 C1 N4 H8 118.299
H5 N3 H6 114.481 H7 N4 H8 114.481

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