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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

wB97X-D/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0481 0.7662 0.0000   0.6777 0.3607 0.0000
C2 0.0481 -0.7662 0.0000   -0.6777 -0.3607 0.0000
S3 1.2956 1.7451 0.0000   0.8069 2.0181 0.0000
S4 -1.2956 -1.7451 0.0000   -0.8069 -2.0181 0.0000
N5 -1.2956 1.2172 0.0000   1.7158 -0.4652 0.0000
N6 1.2956 -1.2172 0.0000   -1.7158 0.4652 0.0000
H7 -2.0639 0.5521 0.0000   1.5521 -1.4681 0.0000
H8 -1.4681 2.2110 0.0000   2.6525 -0.0911 0.0000
H9 2.0639 -0.5521 0.0000   -1.5521 1.4681 0.0000
H10 1.4681 -2.2110 0.0000   -2.6525 0.0911 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5354 1.6625 2.8040 1.3265 2.3957 2.0271 2.0258 2.4896 3.3411
C2 1.5354 2.8040 1.6625 2.3957 1.3265 2.4896 3.3411 2.0271 2.0258
S3 1.6625 2.8040 4.3469 2.6443 2.9624 3.5650 2.8026 2.4223 3.9599
S4 2.8040 1.6625 4.3469 2.9624 2.6443 2.4223 3.9599 3.5650 2.8026
N5 1.3265 2.3957 2.6443 2.9624 3.5554 1.0162 1.0087 3.7969 4.4035
N6 2.3957 1.3265 2.9624 2.6443 3.5554 3.7969 4.4035 1.0162 1.0087
H7 2.0271 2.4896 3.5650 2.4223 1.0162 3.7969 1.7627 4.2729 4.4844
H8 2.0258 3.3411 2.8026 3.9599 1.0087 4.4035 1.7627 4.4844 5.3081
H9 2.4896 2.0271 2.4223 3.5650 3.7969 1.0162 4.2729 4.4844 1.7627
H10 3.3411 2.0258 3.9599 2.8026 4.4035 1.0087 4.4844 5.3081 1.7627
Maximum atom distance is 5.3081Å 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 122.480 C1 C2 N6 113.475
C2 C1 S3 122.480 C2 C1 N5 113.475
S3 C1 N5 124.044 S4 C2 N6 124.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.235 C1 N5 H8 119.729
C2 N6 H9 119.235 C2 N6 H10 119.729
H7 N5 H8 121.037 H9 N6 H10 121.037

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