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Geometry for C2H4N2S2 (Ethanedithioamide) 1AG C2H

1910171554
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) INChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0484 0.7637 0.0000   0.6781 0.3546 0.0000
C2 0.0484 -0.7637 0.0000   -0.6781 -0.3546 0.0000
S3 1.2982 1.7438 0.0000   0.8179 2.0143 0.0000
S4 -1.2982 -1.7438 0.0000   -0.8179 -2.0143 0.0000
N5 -1.2982 1.2133 0.0000   1.7106 -0.4809 0.0000
N6 1.2982 -1.2133 0.0000   -1.7106 0.4809 0.0000
H7 -2.0608 0.5380 0.0000   1.5287 -1.4831 0.0000
H8 -1.4760 2.2069 0.0000   2.6524 -0.1177 0.0000
H9 2.0608 -0.5380 0.0000   -1.5287 1.4831 0.0000
H10 1.4760 -2.2069 0.0000   -2.6524 0.1177 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5305 1.6655 2.8017 1.3282 2.3921 2.0250 2.0300 2.4786 3.3389
C2 1.5305 2.8017 1.6655 2.3921 1.3282 2.4786 3.3389 2.0250 2.0300
S3 1.6655 2.8017 4.3480 2.6500 2.9572 3.5689 2.8126 2.4060 3.9547
S4 2.8017 1.6655 4.3480 2.9572 2.6500 2.4060 3.9547 3.5689 2.8126
N5 1.3282 2.3921 2.6500 2.9572 3.5538 1.0187 1.0094 3.7882 4.4039
N6 2.3921 1.3282 2.9572 2.6500 3.5538 3.7882 4.4039 1.0187 1.0094
H7 2.0250 2.4786 3.5689 2.4060 1.0187 3.7882 1.7684 4.2599 4.4771
H8 2.0300 3.3389 2.8126 3.9547 1.0094 4.4039 1.7684 4.4771 5.3100
H9 2.4786 2.0250 2.4060 3.5689 3.7882 1.0187 4.2599 4.4771 1.7684
H10 3.3389 2.0300 3.9547 2.8126 4.4039 1.0094 4.4771 5.3100 1.7684
Maximum atom distance is 5.3100Å between atoms H8 and H10.
picture of Ethanedithioamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S4 122.421 C1 C2 N6 113.415
C2 C1 S3 122.421 C2 C1 N5 113.415
S3 C1 N5 124.164 S4 C2 N6 124.164
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.691 C1 N5 H8 119.934
C2 N6 H9 118.691 C2 N6 H10 119.934
H7 N5 H8 121.375 H9 N6 H10 121.375

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