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Geometry for NH2CONH2 (Urea) 1A1 C2V

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

B2PLYP/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1468   0.0000 0.1468 0.0000
O2 0.0000 0.0000 1.3901   0.0000 1.3901 0.0000
N3 0.0000 1.1597 -0.6104   1.1597 -0.6104 0.0000
N4 0.0000 -1.1597 -0.6104   -1.1597 -0.6104 0.0000
H5 0.0000 2.0348 -0.1091   2.0348 -0.1091 0.0000
H6 0.0000 1.1731 -1.6188   1.1731 -1.6188 0.0000
H7 0.0000 -2.0348 -0.1091   -2.0348 -0.1091 0.0000
H8 0.0000 -1.1731 -1.6188   -1.1731 -1.6188 0.0000
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2433 1.3850 1.3850 2.0508 2.1198 2.0508 2.1198
O2 1.2433 2.3123 2.3123 2.5274 3.2295 2.5274 3.2295
N3 1.3850 2.3123 2.3193 1.0086 1.0085 3.2335 2.5414
N4 1.3850 2.3123 2.3193 3.2335 2.5414 1.0086 1.0085
H5 2.0508 2.5274 1.0086 3.2335 1.7383 4.0696 3.5454
H6 2.1198 3.2295 1.0085 2.5414 1.7383 3.5454 2.3463
H7 2.0508 2.5274 3.2335 1.0086 4.0696 3.5454 1.7383
H8 2.1198 3.2295 2.5414 1.0085 3.5454 2.3463 1.7383
Maximum atom distance is 4.0696Å 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 123.142 O2 C1 N4 123.142
N3 C1 N4 113.716
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 117.051 C1 N3 H6 123.908
C1 N4 H7 117.051 C1 N4 H8 123.908
H5 N3 H6 119.041 H7 N4 H8 119.041

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