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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

B3PW91/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0523 0.7686 0.0000   0.6824 0.3576 0.0000
C2 0.0523 -0.7686 0.0000   -0.6824 -0.3576 0.0000
S3 1.3050 1.7320 0.0000   0.7931 2.0184 0.0000
S4 -1.3050 -1.7320 0.0000   -0.7931 -2.0184 0.0000
N5 -1.3050 1.2180 0.0000   1.7208 -0.4748 0.0000
N6 1.3050 -1.2180 0.0000   -1.7208 0.4748 0.0000
H7 -2.0681 0.5323 0.0000   1.5358 -1.4838 0.0000
H8 -1.4861 2.2160 0.0000   2.6661 -0.1069 0.0000
H9 2.0681 -0.5323 0.0000   -1.5358 1.4838 0.0000
H10 1.4861 -2.2160 0.0000   -2.6661 0.1069 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5408 1.6645 2.7968 1.3309 2.4061 2.0295 2.0374 2.4877 3.3578
C2 1.5408 2.7968 1.6645 2.4061 1.3309 2.4877 3.3578 2.0295 2.0374
S3 1.6645 2.7968 4.3372 2.6601 2.9500 3.5800 2.8328 2.3894 3.9522
S4 2.7968 1.6645 4.3372 2.9500 2.6601 2.3894 3.9522 3.5800 2.8328
N5 1.3309 2.4061 2.6601 2.9500 3.5702 1.0259 1.0143 3.8002 4.4253
N6 2.4061 1.3309 2.9500 2.6601 3.5702 3.8002 4.4253 1.0259 1.0143
H7 2.0295 2.4877 3.5800 2.3894 1.0259 3.8002 1.7814 4.2709 4.4928
H8 2.0374 3.3578 2.8328 3.9522 1.0143 4.4253 1.7814 4.4928 5.3364
H9 2.4877 2.0295 2.3894 3.5800 3.8002 1.0259 4.2709 4.4928 1.7814
H10 3.3578 2.0374 3.9522 2.8328 4.4253 1.0143 4.4928 5.3364 1.7814
Maximum atom distance is 5.3364Å 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 121.472 C1 C2 N6 113.632
C2 C1 S3 121.472 C2 C1 N5 113.632
S3 C1 N5 124.896 S4 C2 N6 124.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.318 C1 N5 H8 120.025
C2 N6 H9 118.318 C2 N6 H10 120.025
H7 N5 H8 121.657 H9 N6 H10 121.657

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