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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

QCISD/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0457 0.7668 0.0000   0.6779 0.3614 0.0000
C2 0.0457 -0.7668 0.0000   -0.6779 -0.3614 0.0000
S3 1.2991 1.7497 0.0000   0.8139 2.0215 0.0000
S4 -1.2991 -1.7497 0.0000   -0.8139 -2.0215 0.0000
N5 -1.2991 1.2190 0.0000   1.7179 -0.4715 0.0000
N6 1.2991 -1.2190 0.0000   -1.7179 0.4715 0.0000
H7 -2.0628 0.5572 0.0000   1.5523 -1.4683 0.0000
H8 -1.4669 2.2101 0.0000   2.6508 -0.0971 0.0000
H9 2.0628 -0.5572 0.0000   -1.5523 1.4683 0.0000
H10 1.4669 -2.2101 0.0000   -2.6508 0.0971 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5364 1.6657 2.8114 1.3324 2.3983 2.0279 2.0255 2.4898 3.3392
C2 1.5364 2.8114 1.6657 2.3983 1.3324 2.4898 3.3392 2.0279 2.0255
S3 1.6657 2.8114 4.3585 2.6518 2.9687 3.5671 2.8040 2.4300 3.9633
S4 2.8114 1.6657 4.3585 2.9687 2.6518 2.4300 3.9633 3.5671 2.8040
N5 1.3324 2.3983 2.6518 2.9687 3.5629 1.0105 1.0052 3.8023 4.4056
N6 2.3983 1.3324 2.9687 2.6518 3.5629 3.8023 4.4056 1.0105 1.0052
H7 2.0279 2.4898 3.5671 2.4300 1.0105 3.8023 1.7570 4.2734 4.4852
H8 2.0255 3.3392 2.8040 3.9633 1.0052 4.4056 1.7570 4.4852 5.3052
H9 2.4898 2.0279 2.4300 3.5671 3.8023 1.0105 4.2734 4.4852 1.7570
H10 3.3392 2.0255 3.9633 2.8040 4.4056 1.0052 4.4852 5.3052 1.7570
Maximum atom distance is 5.3052Å 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 122.747 C1 C2 N6 113.251
C2 C1 S3 122.747 C2 C1 N5 113.251
S3 C1 N5 124.002 S4 C2 N6 124.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.253 C1 N5 H8 119.447
C2 N6 H9 119.253 C2 N6 H10 119.447
H7 N5 H8 121.300 H9 N6 H10 121.300

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