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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

PBEPBEultrafine/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 0.1442   0.1440 0.0066 0.0000
O2 0.0000 0.0000 1.3688   1.3673 0.0628 0.0000
N3 0.0000 1.1662 -0.6166   -0.6159 -0.0283 1.1662
N4 0.0000 -1.1662 -0.6166   -0.6159 -0.0283 -1.1662
H5 0.2321 1.9873 -0.0676   -0.0782 0.2287 1.9873
H6 0.4543 1.1330 -1.5241   -1.5433 0.3838 1.1330
H7 -0.2321 -1.9873 -0.0676   -0.0569 -0.2349 -1.9873
H8 -0.4543 -1.1330 -1.5241   -1.5016 -0.5237 -1.1330
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2246 1.3924 1.3924 2.0120 2.0671 2.0120 2.0671
O2 1.2246 2.3025 2.3025 2.4631 3.1398 2.4631 3.1398
N3 1.3924 2.3025 2.3324 1.0146 1.0154 3.2094 2.5132
N4 1.3924 2.3025 2.3324 3.2094 2.5132 1.0146 1.0154
H5 2.0120 2.4631 1.0146 3.2094 1.7031 4.0017 3.5112
H6 2.0671 3.1398 1.0154 2.5132 1.7031 3.5112 2.4413
H7 2.0120 2.4631 3.2094 1.0146 4.0017 3.5112 1.7031
H8 2.0671 3.1398 2.5132 1.0154 3.5112 2.4413 1.7031
Maximum atom distance is 4.0017Å 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 123.116 O2 C1 N4 123.116
N3 C1 N4 113.768
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.475 C1 N3 H6 117.442
C1 N4 H7 112.475 C1 N4 H8 117.442
H5 N3 H6 114.062 H7 N4 H8 114.062

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