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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

CCD/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0446 0.7658 0.0000   0.6766 0.3616 0.0000
C2 0.0446 -0.7658 0.0000   -0.6766 -0.3616 0.0000
S3 1.2954 1.7393 0.0000   0.8077 2.0127 0.0000
S4 -1.2954 -1.7393 0.0000   -0.8077 -2.0127 0.0000
N5 -1.2954 1.2207 0.0000   1.7173 -0.4680 0.0000
N6 1.2954 -1.2207 0.0000   -1.7173 0.4680 0.0000
H7 -2.0607 0.5627 0.0000   1.5553 -1.4642 0.0000
H8 -1.4612 2.2112 0.0000   2.6488 -0.0925 0.0000
H9 2.0607 -0.5627 0.0000   -1.5553 1.4642 0.0000
H10 1.4612 -2.2112 0.0000   -2.6488 0.0925 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5343 1.6562 2.8000 1.3310 2.3962 2.0263 2.0238 2.4894 3.3362
C2 1.5343 2.8000 1.6562 2.3962 1.3310 2.4894 3.3362 2.0263 2.0238
S3 1.6562 2.8000 4.3374 2.6422 2.9600 3.5564 2.7967 2.4258 3.9540
S4 2.8000 1.6562 4.3374 2.9600 2.6422 2.4258 3.9540 3.5564 2.7967
N5 1.3310 2.3962 2.6422 2.9600 3.5599 1.0092 1.0043 3.8005 4.4019
N6 2.3962 1.3310 2.9600 2.6422 3.5599 3.8005 4.4019 1.0092 1.0043
H7 2.0263 2.4894 3.5564 2.4258 1.0092 3.8005 1.7542 4.2722 4.4830
H8 2.0238 3.3362 2.7967 3.9540 1.0043 4.4019 1.7542 4.4830 5.3007
H9 2.4894 2.0263 2.4258 3.5564 3.8005 1.0092 4.2722 4.4830 1.7542
H10 3.3362 2.0238 3.9540 2.7967 4.4019 1.0043 4.4830 5.3007 1.7542
Maximum atom distance is 5.3007Å 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 122.666 C1 C2 N6 113.313
C2 C1 S3 122.666 C2 C1 N5 113.313
S3 C1 N5 124.021 S4 C2 N6 124.021
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.326 C1 N5 H8 119.481
C2 N6 H9 119.326 C2 N6 H10 119.481
H7 N5 H8 121.194 H9 N6 H10 121.194

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