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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

B2PLYP=FULLultrafine/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0622 0.7558 0.0000   0.6753 0.3450 0.0000
C2 0.0622 -0.7558 0.0000   -0.6753 -0.3450 0.0000
S3 1.3201 1.7924 0.0000   0.8291 2.0659 0.0000
S4 -1.3201 -1.7924 0.0000   -0.8291 -2.0659 0.0000
N5 -1.3201 1.2170 0.0000   1.7297 -0.4817 0.0000
N6 1.3201 -1.2170 0.0000   -1.7297 0.4817 0.0000
H7 -2.0940 0.5589 0.0000   1.5775 -1.4862 0.0000
H8 -1.4887 2.2116 0.0000   2.6640 -0.1015 0.0000
H9 2.0940 -0.5589 0.0000   -1.5775 1.4862 0.0000
H10 1.4887 -2.2116 0.0000   -2.6640 0.1015 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5167 1.7278 2.8417 1.3398 2.4089 2.0413 2.0382 2.5254 3.3482
C2 1.5167 2.8417 1.7278 2.4089 1.3398 2.5254 3.3482 2.0413 2.0382
S3 1.7278 2.8417 4.4521 2.7021 3.0095 3.6301 2.8399 2.4754 4.0075
S4 2.8417 1.7278 4.4521 3.0095 2.7021 2.4754 4.0075 3.6301 2.8399
N5 1.3398 2.4089 2.7021 3.0095 3.5910 1.0160 1.0087 3.8483 4.4322
N6 2.4089 1.3398 3.0095 2.7021 3.5910 3.8483 4.4322 1.0160 1.0087
H7 2.0413 2.5254 3.6301 2.4754 1.0160 3.8483 1.7601 4.3346 4.5290
H8 2.0382 3.3482 2.8399 4.0075 1.0087 4.4322 1.7601 4.5290 5.3319
H9 2.5254 2.0413 2.4754 3.6301 3.8483 1.0160 4.3346 4.5290 1.7601
H10 3.3482 2.0382 4.0075 2.8399 4.4322 1.0087 4.5290 5.3319 1.7601
Maximum atom distance is 5.3319Å 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 122.163 C1 C2 N6 114.843
C2 C1 S3 122.163 C2 C1 N5 114.843
S3 C1 N5 122.994 S4 C2 N6 122.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.484 C1 N5 H8 119.764
C2 N6 H9 119.484 C2 N6 H10 119.764
H7 N5 H8 120.752 H9 N6 H10 120.752

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