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Geometry for NH2CSNH2 (Thiourea) 1A C2

1910171554
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) INChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N

MP2/CEP-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0419   0.0419 0.0000 0.0000
S2 0.0000 0.0000 1.7903   1.7903 0.0000 0.0000
N3 0.0000 1.1814 -0.7060   -0.7060 1.1814 0.0000
N4 0.0000 -1.1814 -0.7060   -0.7060 -1.1814 0.0000
H5 0.0000 2.0636 -0.1987   -0.1987 2.0636 0.0000
H6 0.0000 1.1968 -1.7258   -1.7258 1.1968 0.0000
H7 0.0000 -2.0636 -0.1987   -0.1987 -2.0636 0.0000
H8 0.0000 -1.1968 -1.7258   -1.7258 -1.1968 0.0000
Atom - Atom Distances (Å)
  C1 S2 N3 N4 H5 H6 H7 H8
C1 1.7484 1.3982 1.3982 2.0776 2.1347 2.0776 2.1347
S2 1.7484 2.7617 2.7617 2.8661 3.7142 2.8661 3.7142
N3 1.3982 2.7617 2.3627 1.0177 1.0199 3.2844 2.5876
N4 1.3982 2.7617 2.3627 3.2844 2.5876 1.0177 1.0199
H5 2.0776 2.8661 1.0177 3.2844 1.7560 4.1272 3.6003
H6 2.1347 3.7142 1.0199 2.5876 1.7560 3.6003 2.3936
H7 2.0776 2.8661 3.2844 1.0177 4.1272 3.6003 1.7560
H8 2.1347 3.7142 2.5876 1.0199 3.6003 2.3936 1.7560
Maximum atom distance is 4.1272Å between atoms H5 and H7.
picture of Thiourea
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 N3 122.336 S2 C1 N4 122.336
N3 C1 N4 115.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 117.762 C1 N3 H6 123.204
C1 N4 H7 117.762 C1 N4 H8 123.204
H5 N3 H6 119.034 H7 N4 H8 119.034

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