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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

mPW1PW91/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1399   0.1399 0.0000 0.0000
O2 0.0000 0.0000 1.3588   1.3588 0.0001 0.0000
N3 0.0000 1.1599 -0.6090   -0.6090 -0.0001 1.1599
N4 0.0000 -1.1599 -0.6090   -0.6090 -0.0001 -1.1599
H5 0.2049 1.9854 -0.0667   -0.0668 0.2049 1.9854
H6 0.4223 1.1364 -1.5250   -1.5251 0.4222 1.1364
H7 -0.2049 -1.9854 -0.0667   -0.0667 -0.2049 -1.9854
H8 -0.4223 -1.1364 -1.5250   -1.5250 -0.4225 -1.1364
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2189 1.3807 1.3807 2.0066 2.0596 2.0066 2.0596
O2 1.2189 2.2842 2.2842 2.4528 3.1283 2.4528 3.1283
N3 1.3807 2.2842 2.3199 1.0087 1.0090 3.1983 2.5081
N4 1.3807 2.2842 2.3199 3.1983 2.5081 1.0087 1.0090
H5 2.0066 2.4528 1.0087 3.1983 1.7014 3.9919 3.5023
H6 2.0596 3.1283 1.0090 2.5081 1.7014 3.5023 2.4247
H7 2.0066 2.4528 3.1983 1.0087 3.9919 3.5023 1.7014
H8 2.0596 3.1283 2.5081 1.0090 3.5023 2.4247 1.7014
Maximum atom distance is 3.9919Å 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 122.848 O2 C1 N4 122.848
N3 C1 N4 114.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.325 C1 N3 H6 118.221
C1 N4 H7 113.325 C1 N4 H8 118.221
H5 N3 H6 114.969 H7 N4 H8 114.969

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