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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

HF/daug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0549 0.7679 0.0000   0.6873 0.3469 0.0000
C2 0.0549 -0.7679 0.0000   -0.6873 -0.3469 0.0000
S3 1.2831 1.7404 0.0000   0.8355 1.9944 0.0000
S4 -1.2831 -1.7404 0.0000   -0.8355 -1.9944 0.0000
N5 -1.2831 1.2170 0.0000   1.7030 -0.4769 0.0000
N6 1.2831 -1.2170 0.0000   -1.7030 0.4769 0.0000
H7 -2.0448 0.5759 0.0000   1.5435 -1.4597 0.0000
H8 -1.4416 2.1955 0.0000   2.6241 -0.1108 0.0000
H9 2.0448 -0.5759 0.0000   -1.5435 1.4597 0.0000
H10 1.4416 -2.1955 0.0000   -2.6241 0.1108 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5398 1.6541 2.7929 1.3077 2.3938 1.9991 1.9901 2.4930 3.3199
C2 1.5398 2.7929 1.6541 2.3938 1.3077 2.4930 3.3199 1.9991 1.9901
S3 1.6541 2.7929 4.3246 2.6191 2.9574 3.5258 2.7624 2.4383 3.9391
S4 2.7929 1.6541 4.3246 2.9574 2.6191 2.4383 3.9391 3.5258 2.7624
N5 1.3077 2.3938 2.6191 2.9574 3.5369 0.9956 0.9912 3.7802 4.3668
N6 2.3938 1.3077 2.9574 2.6191 3.5369 3.7802 4.3668 0.9956 0.9912
H7 1.9991 2.4930 3.5258 2.4383 0.9956 3.7802 1.7284 4.2488 4.4537
H8 1.9901 3.3199 2.7624 3.9391 0.9912 4.3668 1.7284 4.4537 5.2529
H9 2.4930 1.9991 2.4383 3.5258 3.7802 0.9956 4.2488 4.4537 1.7284
H10 3.3199 1.9901 3.9391 2.7624 4.3668 0.9912 4.4537 5.2529 1.7284
Maximum atom distance is 5.2529Å 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 121.916 C1 C2 N6 114.177
C2 C1 S3 121.916 C2 C1 N5 114.177
S3 C1 N5 123.907 S4 C2 N6 123.907
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.828 C1 N5 H8 119.282
C2 N6 H9 119.828 C2 N6 H10 119.282
H7 N5 H8 120.890 H9 N6 H10 120.890

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