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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 -0.0646 0.7636 0.0000   0.6850 0.3435 0.0000
C2 0.0646 -0.7636 0.0000   -0.6850 -0.3435 0.0000
S3 1.3262 1.8176 0.0000   0.8579 2.0800 0.0000
S4 -1.3262 -1.8176 0.0000   -0.8579 -2.0800 0.0000
N5 -1.3262 1.2210 0.0000   1.7338 -0.4937 0.0000
N6 1.3262 -1.2210 0.0000   -1.7338 0.4937 0.0000
H7 -2.1071 0.5674 0.0000   1.5839 -1.5010 0.0000
H8 -1.4963 2.2194 0.0000   2.6741 -0.1176 0.0000
H9 2.1071 -0.5674 0.0000   -1.5839 1.5010 0.0000
H10 1.4963 -2.2194 0.0000   -2.6741 0.1176 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5326 1.7451 2.8730 1.3420 2.4234 2.0519 2.0419 2.5471 3.3667
C2 1.5326 2.8730 1.7451 2.4234 1.3420 2.5471 3.3667 2.0519 2.0419
S3 1.7451 2.8730 4.5001 2.7187 3.0386 3.6539 2.8510 2.5096 4.0406
S4 2.8730 1.7451 4.5001 3.0386 2.7187 2.5096 4.0406 3.6539 2.8510
N5 1.3420 2.4234 2.7187 3.0386 3.6054 1.0183 1.0128 3.8711 4.4501
N6 2.4234 1.3420 3.0386 2.7187 3.6054 3.8711 4.4501 1.0183 1.0128
H7 2.0519 2.5471 3.6539 2.5096 1.0183 3.8711 1.7613 4.3643 4.5553
H8 2.0419 3.3667 2.8510 4.0406 1.0128 4.4501 1.7613 4.5553 5.3534
H9 2.5471 2.0519 2.5096 3.6539 3.8711 1.0183 4.3643 4.5553 1.7613
H10 3.3667 2.0419 4.0406 2.8510 4.4501 1.0128 4.5553 5.3534 1.7613
Maximum atom distance is 5.3534Å 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 122.322 C1 C2 N6 114.765
C2 C1 S3 122.322 C2 C1 N5 114.765
S3 C1 N5 122.912 S4 C2 N6 122.912
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 120.139 C1 N5 H8 119.598
C2 N6 H9 120.139 C2 N6 H10 119.598
H7 N5 H8 120.263 H9 N6 H10 120.263

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