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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

HSEh1PBE/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0529 0.7668 0.0000   0.6809 0.3565 0.0000
C2 0.0529 -0.7668 0.0000   -0.6809 -0.3565 0.0000
S3 1.3029 1.7275 0.0000   0.7895 2.0146 0.0000
S4 -1.3029 -1.7275 0.0000   -0.7895 -2.0146 0.0000
N5 -1.3029 1.2148 0.0000   1.7172 -0.4738 0.0000
N6 1.3029 -1.2148 0.0000   -1.7172 0.4738 0.0000
H7 -2.0651 0.5296 0.0000   1.5326 -1.4820 0.0000
H8 -1.4831 2.2120 0.0000   2.6611 -0.1051 0.0000
H9 2.0651 -0.5296 0.0000   -1.5326 1.4820 0.0000
H10 1.4831 -2.2120 0.0000   -2.6611 0.1051 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5372 1.6616 2.7900 1.3279 2.4010 2.0262 2.0333 2.4832 3.3515
C2 1.5372 2.7900 1.6616 2.4010 1.3279 2.4832 3.3515 2.0262 2.0333
S3 1.6616 2.7900 4.3275 2.6557 2.9423 3.5747 2.8278 2.3823 3.9437
S4 2.7900 1.6616 4.3275 2.9423 2.6557 2.3823 3.9437 3.5747 2.8278
N5 1.3279 2.4010 2.6557 2.9423 3.5627 1.0250 1.0134 3.7929 4.4164
N6 2.4010 1.3279 2.9423 2.6557 3.5627 3.7929 4.4164 1.0250 1.0134
H7 2.0262 2.4832 3.5747 2.3823 1.0250 3.7929 1.7803 4.2638 4.4840
H8 2.0333 3.3515 2.8278 3.9437 1.0134 4.4164 1.7803 4.4840 5.3264
H9 2.4832 2.0262 2.3823 3.5747 3.7929 1.0250 4.2638 4.4840 1.7803
H10 3.3515 2.0333 3.9437 2.8278 4.4164 1.0134 4.4840 5.3264 1.7803
Maximum atom distance is 5.3264Å 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 121.381 C1 C2 N6 113.662
C2 C1 S3 121.381 C2 C1 N5 113.662
S3 C1 N5 124.957 S4 C2 N6 124.957
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.326 C1 N5 H8 119.964
C2 N6 H9 118.326 C2 N6 H10 119.964
H7 N5 H8 121.710 H9 N6 H10 121.710

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