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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

QCISD/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 0.1520   0.1516 -0.0104 0.0000
O2 0.0000 0.0000 1.3966   1.3934 -0.0955 0.0000
N3 0.0000 1.1631 -0.6246   -0.6232 0.0427 1.1631
N4 0.0000 -1.1631 -0.6246   -0.6232 0.0427 -1.1631
H5 0.0689 2.0325 -0.1084   -0.1035 0.0762 2.0325
H6 0.3862 1.1491 -1.5617   -1.5316 0.4921 1.1491
H7 -0.0689 -2.0325 -0.1084   -0.1129 -0.0613 -2.0325
H8 -0.3862 -1.1491 -1.5617   -1.5844 -0.2785 -1.1491
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2447 1.3985 1.3985 2.0503 2.0991 2.0503 2.0991
O2 1.2447 2.3320 2.3320 2.5300 3.1971 2.5300 3.1971
N3 1.3985 2.3320 2.3262 1.0134 1.0136 3.2378 2.5246
N4 1.3985 2.3320 2.3262 3.2378 2.5246 1.0134 1.0136
H5 2.0503 2.5300 1.0134 3.2378 1.7300 4.0674 3.5273
H6 2.0991 3.1971 1.0136 2.5246 1.7300 3.5273 2.4246
H7 2.0503 2.5300 3.2378 1.0134 4.0674 3.5273 1.7300
H8 2.0991 3.1971 2.5246 1.0136 3.5273 2.4246 1.7300
Maximum atom distance is 4.0674Å 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 123.731 O2 C1 N4 123.731
N3 C1 N4 112.539
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.508 C1 N3 H6 120.126
C1 N4 H7 115.508 C1 N4 H8 120.126
H5 N3 H6 117.179 H7 N4 H8 117.179

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