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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

BLYP/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 0.1427   0.1426 0.0015 0.0000
O2 0.0000 0.0000 1.3788   1.3787 0.0148 0.0000
N3 0.0000 1.1765 -0.6182   -0.6181 -0.0066 1.1765
N4 0.0000 -1.1765 -0.6182   -0.6181 -0.0066 -1.1765
H5 0.2101 2.0101 -0.0716   -0.0738 0.2094 2.0101
H6 0.4260 1.1564 -1.5444   -1.5489 0.4095 1.1564
H7 -0.2101 -2.0101 -0.0716   -0.0693 -0.2109 -2.0101
H8 -0.4260 -1.1564 -1.5444   -1.5398 -0.4426 -1.1564
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2362 1.4011 1.4011 2.0324 2.0893 2.0324 2.0893
O2 1.2362 2.3178 2.3178 2.4876 3.1724 2.4876 3.1724
N3 1.4011 2.3178 2.3530 1.0188 1.0197 3.2400 2.5459
N4 1.4011 2.3178 2.3530 3.2400 2.5459 1.0188 1.0197
H5 2.0324 2.4876 1.0188 3.2400 1.7160 4.0421 3.5498
H6 2.0893 3.1724 1.0197 2.5459 1.7160 3.5498 2.4648
H7 2.0324 2.4876 3.2400 1.0188 4.0421 3.5498 1.7160
H8 2.0893 3.1724 2.5459 1.0197 3.5498 2.4648 1.7160
Maximum atom distance is 4.0421Å 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 122.891 O2 C1 N4 122.891
N3 C1 N4 114.219
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.313 C1 N3 H6 118.472
C1 N4 H7 113.313 C1 N4 H8 118.472
H5 N3 H6 114.663 H7 N4 H8 114.663

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