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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

B3LYP/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0501 0.7632 0.0000   0.6761 0.3576 0.0000
C2 0.0501 -0.7632 0.0000   -0.6761 -0.3576 0.0000
S3 1.2974 1.7401 0.0000   0.8013 2.0172 0.0000
S4 -1.2974 -1.7401 0.0000   -0.8013 -2.0172 0.0000
N5 -1.2974 1.2175 0.0000   1.7170 -0.4663 0.0000
N6 1.2974 -1.2175 0.0000   -1.7170 0.4663 0.0000
H7 -2.0568 0.5453 0.0000   1.5428 -1.4654 0.0000
H8 -1.4693 2.2076 0.0000   2.6502 -0.0934 0.0000
H9 2.0568 -0.5453 0.0000   -1.5428 1.4654 0.0000
H10 1.4693 -2.2076 0.0000   -2.6502 0.0934 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5297 1.6644 2.7969 1.3275 2.3956 2.0185 2.0250 2.4801 3.3368
C2 1.5297 2.7969 1.6644 2.3956 1.3275 2.4801 3.3368 2.0185 2.0250
S3 1.6644 2.7969 4.3411 2.6470 2.9576 3.5607 2.8059 2.4082 3.9515
S4 2.7969 1.6644 4.3411 2.9576 2.6470 2.4082 3.9515 3.5607 2.8059
N5 1.3275 2.3956 2.6470 2.9576 3.5584 1.0142 1.0049 3.7892 4.4029
N6 2.3956 1.3275 2.9576 2.6470 3.5584 3.7892 4.4029 1.0142 1.0049
H7 2.0185 2.4801 3.5607 2.4082 1.0142 3.7892 1.7631 4.2557 4.4734
H8 2.0250 3.3368 2.8059 3.9515 1.0049 4.4029 1.7631 4.4734 5.3037
H9 2.4801 2.0185 2.4082 3.5607 3.7892 1.0142 4.2557 4.4734 1.7631
H10 3.3368 2.0250 3.9515 2.8059 4.4029 1.0049 4.4734 5.3037 1.7631
Maximum atom distance is 5.3037Å 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 122.188 C1 C2 N6 113.765
C2 C1 S3 122.188 C2 C1 N5 113.765
S3 C1 N5 124.047 S4 C2 N6 124.047
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.472 C1 N5 H8 119.857
C2 N6 H9 118.472 C2 N6 H10 119.857
H7 N5 H8 121.671 H9 N6 H10 121.671

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