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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

mPW1PW91/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.3150   -0.3147 0.0138 0.0000
S2 0.0000 0.0000 1.3512   1.3499 -0.0592 0.0000
N3 -0.0759 1.1427 -1.0468   -0.9957 1.1875 -0.0759
N4 0.0759 -1.1427 -1.0468   -1.0959 -1.0957 0.0759
H5 0.0000 2.0024 -0.5298   -0.4415 2.0237 0.0000
H6 0.2295 1.1592 -2.0073   -1.9546 1.2460 0.2295
H7 0.0000 -2.0024 -0.5298   -0.6170 -1.9772 0.0000
H8 -0.2295 -1.1592 -2.0073   -2.0562 -1.0701 -0.2295
Atom - Atom Distances (Å)
  C1 S2 N3 N4 H5 H6 H7 H8
C1 1.6662 1.3591 1.3591 2.0138 2.0640 2.0138 2.0640
S2 1.6662 2.6574 2.6574 2.7473 3.5603 2.7473 3.5603
N3 1.3591 2.6574 2.2905 1.0060 1.0080 3.1882 2.4990
N4 1.3591 2.6574 2.2905 3.1882 2.4990 1.0060 1.0080
H5 2.0138 2.7473 1.0060 3.1882 1.7166 4.0047 3.4973
H6 2.0640 3.5603 1.0080 2.4990 1.7166 3.4973 2.3633
H7 2.0138 2.7473 3.1882 1.0060 4.0047 3.4973 1.7166
H8 2.0640 3.5603 2.4990 1.0080 3.4973 2.3633 1.7166
Maximum atom distance is 4.0047Å 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 122.579 S2 C1 N4 122.579
N3 C1 N4 114.843
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.946 C1 N3 H6 120.655
C1 N4 H7 115.946 C1 N4 H8 120.655
H5 N3 H6 116.929 H7 N4 H8 116.929

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