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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

B3LYPultrafine/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0698 0.7566 0.0000   0.6821 0.3348 0.0000
C2 0.0698 -0.7566 0.0000   -0.6821 -0.3348 0.0000
S3 1.3186 1.7740 0.0000   0.8268 2.0499 0.0000
S4 -1.3186 -1.7740 0.0000   -0.8268 -2.0499 0.0000
N5 -1.3186 1.2066 0.0000   1.7170 -0.4965 0.0000
N6 1.3186 -1.2066 0.0000   -1.7170 0.4965 0.0000
H7 -2.0857 0.5255 0.0000   1.5355 -1.5061 0.0000
H8 -1.4974 2.2060 0.0000   2.6632 -0.1282 0.0000
H9 2.0857 -0.5255 0.0000   -1.5355 1.5061 0.0000
H10 1.4974 -2.2060 0.0000   -2.6632 0.1282 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5197 1.7213 2.8220 1.3274 2.4046 2.0291 2.0344 2.5080 3.3516
C2 1.5197 2.8220 1.7213 2.4046 1.3274 2.5080 3.3516 2.0291 2.0344
S3 1.7213 2.8220 4.4208 2.6975 2.9807 3.6260 2.8489 2.4241 3.9841
S4 2.8220 1.7213 4.4208 2.9807 2.6975 2.4241 3.9841 3.6260 2.8489
N5 1.3274 2.4046 2.6975 2.9807 3.5747 1.0259 1.0153 3.8196 4.4245
N6 2.4046 1.3274 2.9807 2.6975 3.5747 3.8196 4.4245 1.0259 1.0153
H7 2.0291 2.5080 3.6260 2.4241 1.0259 3.8196 1.7805 4.3018 4.5055
H8 2.0344 3.3516 2.8489 3.9841 1.0153 4.4245 1.7805 4.5055 5.3325
H9 2.5080 2.0291 2.4241 3.6260 3.8196 1.0259 4.3018 4.5055 1.7805
H10 3.3516 2.0344 3.9841 2.8489 4.4245 1.0153 4.5055 5.3325 1.7805
Maximum atom distance is 5.3325Å 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 120.964 C1 C2 N6 115.087
C2 C1 S3 120.964 C2 C1 N5 115.087
S3 C1 N5 123.949 S4 C2 N6 123.949
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.581 C1 N5 H8 119.961
C2 N6 H9 118.581 C2 N6 H10 119.961
H7 N5 H8 121.459 H9 N6 H10 121.459

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