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

HSEh1PBE/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0695 0.7536 0.0000   0.6782 0.3358 0.0000
C2 0.0695 -0.7536 0.0000   -0.6782 -0.3358 0.0000
S3 1.3138 1.7599 0.0000   0.8101 2.0413 0.0000
S4 -1.3138 -1.7599 0.0000   -0.8101 -2.0413 0.0000
N5 -1.3138 1.1998 0.0000   1.7104 -0.4900 0.0000
N6 1.3138 -1.1998 0.0000   -1.7104 0.4900 0.0000
H7 -2.0775 0.5150 0.0000   1.5275 -1.4993 0.0000
H8 -1.4942 2.1975 0.0000   2.6547 -0.1207 0.0000
H9 2.0775 -0.5150 0.0000   -1.5275 1.4993 0.0000
H10 1.4942 -2.1975 0.0000   -2.6547 0.1207 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5137 1.7106 2.8047 1.3219 2.3936 2.0221 2.0285 2.4938 3.3398
C2 1.5137 2.8047 1.7106 2.3936 1.3219 2.4938 3.3398 2.0221 2.0285
S3 1.7106 2.8047 4.3924 2.6867 2.9596 3.6126 2.8419 2.3997 3.9615
S4 2.8047 1.7106 4.3924 2.9596 2.6867 2.3997 3.9615 3.6126 2.8419
N5 1.3219 2.3936 2.6867 2.9596 3.5584 1.0257 1.0139 3.8002 4.4076
N6 2.3936 1.3219 2.9596 2.6867 3.5584 3.8002 4.4076 1.0257 1.0139
H7 2.0221 2.4938 3.6126 2.3997 1.0257 3.8002 1.7807 4.2807 4.4850
H8 2.0285 3.3398 2.8419 3.9615 1.0139 4.4076 1.7807 4.4850 5.3148
H9 2.4938 2.0221 2.3997 3.6126 3.8002 1.0257 4.2807 4.4850 1.7807
H10 3.3398 2.0285 3.9615 2.8419 4.4076 1.0139 4.4850 5.3148 1.7807
Maximum atom distance is 5.3148Å 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 120.764 C1 C2 N6 114.992
C2 C1 S3 120.764 C2 C1 N5 114.992
S3 C1 N5 124.243 S4 C2 N6 124.243
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.395 C1 N5 H8 119.973
C2 N6 H9 118.395 C2 N6 H10 119.973
H7 N5 H8 121.632 H9 N6 H10 121.632

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