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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

MP3=FULL/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0470 0.7680 0.0000   0.6798 0.3604 0.0000
C2 0.0470 -0.7680 0.0000   -0.6798 -0.3604 0.0000
S3 1.3013 1.7437 0.0000   0.8093 2.0196 0.0000
S4 -1.3013 -1.7437 0.0000   -0.8093 -2.0196 0.0000
N5 -1.3013 1.2172 0.0000   1.7172 -0.4756 0.0000
N6 1.3013 -1.2172 0.0000   -1.7172 0.4756 0.0000
H7 -2.0579 0.5375 0.0000   1.5318 -1.4756 0.0000
H8 -1.4729 2.2124 0.0000   2.6558 -0.1031 0.0000
H9 2.0579 -0.5375 0.0000   -1.5318 1.4756 0.0000
H10 1.4729 -2.2124 0.0000   -2.6558 0.1031 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5388 1.6643 2.8074 1.3323 2.3997 2.0241 2.0297 2.4768 3.3455
C2 1.5388 2.8074 1.6643 2.3997 1.3323 2.4768 3.3455 2.0241 2.0297
S3 1.6643 2.8074 4.3514 2.6552 2.9609 3.5691 2.8135 2.4034 3.9598
S4 2.8074 1.6643 4.3514 2.9609 2.6552 2.4034 3.9598 3.5691 2.8135
N5 1.3323 2.3997 2.6552 2.9609 3.5636 1.0171 1.0099 3.7898 4.4111
N6 2.3997 1.3323 2.9609 2.6552 3.5636 3.7898 4.4111 1.0171 1.0099
H7 2.0241 2.4768 3.5691 2.4034 1.0171 3.7898 1.7740 4.2538 4.4753
H8 2.0297 3.3455 2.8135 3.9598 1.0099 4.4111 1.7740 4.4753 5.3157
H9 2.4768 2.0241 2.4034 3.5691 3.7898 1.0171 4.2538 4.4753 1.7740
H10 3.3455 2.0297 3.9598 2.8135 4.4111 1.0099 4.4753 5.3157 1.7740
Maximum atom distance is 5.3157Å 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 122.394 C1 C2 N6 113.206
C2 C1 S3 122.394 C2 C1 N5 113.206
S3 C1 N5 124.400 S4 C2 N6 124.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.362 C1 N5 H8 119.494
C2 N6 H9 118.362 C2 N6 H10 119.494
H7 N5 H8 122.145 H9 N6 H10 122.145

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