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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/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0483 0.7656 0.0000   0.6777 0.3595 0.0000
C2 0.0483 -0.7656 0.0000   -0.6777 -0.3595 0.0000
S3 1.3017 1.7490 0.0000   0.8093 2.0245 0.0000
S4 -1.3017 -1.7490 0.0000   -0.8093 -2.0245 0.0000
N5 -1.3017 1.2228 0.0000   1.7232 -0.4694 0.0000
N6 1.3017 -1.2228 0.0000   -1.7232 0.4694 0.0000
H7 -2.0681 0.5532 0.0000   1.5536 -1.4729 0.0000
H8 -1.4722 2.2174 0.0000   2.6600 -0.0943 0.0000
H9 2.0681 -0.5532 0.0000   -1.5536 1.4729 0.0000
H10 1.4722 -2.2174 0.0000   -2.6600 0.0943 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5343 1.6702 2.8097 1.3342 2.4034 2.0310 2.0336 2.4937 3.3482
C2 1.5343 2.8097 1.6702 2.4034 1.3342 2.4937 3.3482 2.0310 2.0336
S3 1.6702 2.8097 4.3605 2.6561 2.9718 3.5757 2.8132 2.4264 3.9700
S4 2.8097 1.6702 4.3605 2.9718 2.6561 2.4264 3.9700 3.5757 2.8132
N5 1.3342 2.4034 2.6561 2.9718 3.5719 1.0177 1.0091 3.8092 4.4192
N6 2.4034 1.3342 2.9718 2.6561 3.5719 3.8092 4.4192 1.0177 1.0091
H7 2.0310 2.4937 3.5757 2.4264 1.0177 3.8092 1.7677 4.2817 4.4956
H8 2.0336 3.3482 2.8132 3.9700 1.0091 4.4192 1.7677 4.4956 5.3233
H9 2.4937 2.0310 2.4264 3.5757 3.8092 1.0177 4.2817 4.4956 1.7677
H10 3.3482 2.0336 3.9700 2.8132 4.4192 1.0091 4.4956 5.3233 1.7677
Maximum atom distance is 5.3233Å 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 122.463 C1 C2 N6 113.647
C2 C1 S3 122.463 C2 C1 N5 113.647
S3 C1 N5 123.891 S4 C2 N6 123.891
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.819 C1 N5 H8 119.768
C2 N6 H9 118.819 C2 N6 H10 119.768
H7 N5 H8 121.413 H9 N6 H10 121.413

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