return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0698 0.7566 0.0000   0.6821 0.3346 0.0000
C2 0.0698 -0.7566 0.0000   -0.6821 -0.3346 0.0000
S3 1.3186 1.7737 0.0000   0.8268 2.0496 0.0000
S4 -1.3186 -1.7737 0.0000   -0.8268 -2.0496 0.0000
N5 -1.3186 1.2069 0.0000   1.7172 -0.4965 0.0000
N6 1.3186 -1.2069 0.0000   -1.7172 0.4965 0.0000
H7 -2.0861 0.5263 0.0000   1.5362 -1.5063 0.0000
H8 -1.4969 2.2064 0.0000   2.6632 -0.1280 0.0000
H9 2.0861 -0.5263 0.0000   -1.5362 1.5063 0.0000
H10 1.4969 -2.2064 0.0000   -2.6632 0.1280 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5196 1.7211 2.8216 1.3274 2.4047 2.0294 2.0343 2.5087 3.3517
C2 1.5196 2.8216 1.7211 2.4047 1.3274 2.5087 3.3517 2.0294 2.0343
S3 1.7211 2.8216 4.4202 2.6973 2.9806 3.6260 2.8486 2.4247 3.9840
S4 2.8216 1.7211 4.4202 2.9806 2.6973 2.4247 3.9840 3.6260 2.8486
N5 1.3274 2.4047 2.6973 2.9806 3.5750 1.0259 1.0153 3.8204 4.4246
N6 2.4047 1.3274 2.9806 2.6973 3.5750 3.8204 4.4246 1.0259 1.0153
H7 2.0294 2.5087 3.6260 2.4247 1.0259 3.8204 1.7804 4.3030 4.5062
H8 2.0343 3.3517 2.8486 3.9840 1.0153 4.4246 1.7804 4.5062 5.3325
H9 2.5087 2.0294 2.4247 3.6260 3.8204 1.0259 4.3030 4.5062 1.7804
H10 3.3517 2.0343 3.9840 2.8486 4.4246 1.0153 4.5062 5.3325 1.7804
Maximum atom distance is 5.3325Å 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 120.954 C1 C2 N6 115.102
C2 C1 S3 120.954 C2 C1 N5 115.102
S3 C1 N5 123.944 S4 C2 N6 123.944
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.607 C1 N5 H8 119.949
C2 N6 H9 118.607 C2 N6 H10 119.949
H7 N5 H8 121.444 H9 N6 H10 121.444

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