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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

mPW1PW91/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0489 0.7627 0.0000   0.6734 0.3615 0.0000
C2 0.0489 -0.7627 0.0000   -0.6734 -0.3615 0.0000
S3 1.2940 1.7380 0.0000   0.7919 2.0169 0.0000
S4 -1.2940 -1.7380 0.0000   -0.7919 -2.0169 0.0000
N5 -1.2940 1.2096 0.0000   1.7107 -0.4596 0.0000
N6 1.2940 -1.2096 0.0000   -1.7107 0.4596 0.0000
H7 -2.0541 0.5404 0.0000   1.5440 -1.4585 0.0000
H8 -1.4722 2.1979 0.0000   2.6439 -0.0887 0.0000
H9 2.0541 -0.5404 0.0000   -1.5440 1.4585 0.0000
H10 1.4722 -2.1979 0.0000   -2.6439 0.0887 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5286 1.6597 2.7935 1.3229 2.3861 2.0175 2.0213 2.4740 3.3285
C2 1.5286 2.7935 1.6597 2.3861 1.3229 2.4740 3.3285 2.0175 2.0213
S3 1.6597 2.7935 4.3336 2.6415 2.9476 3.5559 2.8042 2.4018 3.9399
S4 2.7935 1.6597 4.3336 2.9476 2.6415 2.4018 3.9399 3.5559 2.8042
N5 1.3229 2.3861 2.6415 2.9476 3.5427 1.0127 1.0043 3.7779 4.3890
N6 2.3861 1.3229 2.9476 2.6415 3.5427 3.7779 4.3890 1.0127 1.0043
H7 2.0175 2.4740 3.5559 2.4018 1.0127 3.7779 1.7568 4.2480 4.4646
H8 2.0213 3.3285 2.8042 3.9399 1.0043 4.3890 1.7568 4.4646 5.2908
H9 2.4740 2.0175 2.4018 3.5559 3.7779 1.0127 4.2480 4.4646 1.7568
H10 3.3285 2.0213 3.9399 2.8042 4.3890 1.0043 4.4646 5.2908 1.7568
Maximum atom distance is 5.2908Å 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 122.318 C1 C2 N6 113.411
C2 C1 S3 122.318 C2 C1 N5 113.411
S3 C1 N5 124.271 S4 C2 N6 124.271
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.896 C1 N5 H8 119.960
C2 N6 H9 118.896 C2 N6 H10 119.960
H7 N5 H8 121.144 H9 N6 H10 121.144

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