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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

mPW1PW91/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0625 0.7530 0.0000   0.6719 0.3457 0.0000
C2 0.0625 -0.7530 0.0000   -0.6719 -0.3457 0.0000
S3 1.3121 1.7715 0.0000   0.8080 2.0511 0.0000
S4 -1.3121 -1.7715 0.0000   -0.8080 -2.0511 0.0000
N5 -1.3121 1.2067 0.0000   1.7184 -0.4740 0.0000
N6 1.3121 -1.2067 0.0000   -1.7184 0.4740 0.0000
H7 -2.0780 0.5398 0.0000   1.5583 -1.4769 0.0000
H8 -1.4878 2.1974 0.0000   2.6519 -0.0984 0.0000
H9 2.0780 -0.5398 0.0000   -1.5583 1.4769 0.0000
H10 1.4878 -2.1974 0.0000   -2.6519 0.0984 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5113 1.7108 2.8169 1.3293 2.3938 2.0267 2.0292 2.5006 3.3330
C2 1.5113 2.8169 1.7108 2.3938 1.3293 2.5006 3.3330 2.0267 2.0292
S3 1.7108 2.8169 4.4090 2.6842 2.9783 3.6068 2.8321 2.4349 3.9728
S4 2.8169 1.7108 4.4090 2.9783 2.6842 2.4349 3.9728 3.6068 2.8321
N5 1.3293 2.3938 2.6842 2.9783 3.5652 1.0156 1.0062 3.8135 4.4077
N6 2.3938 1.3293 2.9783 2.6842 3.5652 3.8135 4.4077 1.0156 1.0062
H7 2.0267 2.5006 3.6068 2.4349 1.0156 3.8135 1.7596 4.2939 4.4952
H8 2.0292 3.3330 2.8321 3.9728 1.0062 4.4077 1.7596 4.4952 5.3074
H9 2.5006 2.0267 2.4349 3.6068 3.8135 1.0156 4.2939 4.4952 1.7596
H10 3.3330 2.0292 3.9728 2.8321 4.4077 1.0062 4.4952 5.3074 1.7596
Maximum atom distance is 5.3074Å 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 121.790 C1 C2 N6 114.701
C2 C1 S3 121.790 C2 C1 N5 114.701
S3 C1 N5 123.509 S4 C2 N6 123.509
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.996 C1 N5 H8 120.015
C2 N6 H9 118.996 C2 N6 H10 120.015
H7 N5 H8 120.989 H9 N6 H10 120.989

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