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

wB97X-D/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0507 0.7658 0.0000   0.6798 0.3562 0.0000
C2 0.0507 -0.7658 0.0000   -0.6798 -0.3562 0.0000
S3 1.3002 1.7418 0.0000   0.8077 2.0179 0.0000
S4 -1.3002 -1.7418 0.0000   -0.8077 -2.0179 0.0000
N5 -1.3002 1.2089 0.0000   1.7096 -0.4785 0.0000
N6 1.3002 -1.2089 0.0000   -1.7096 0.4785 0.0000
H7 -2.0515 0.5174 0.0000   1.5117 -1.4803 0.0000
H8 -1.4787 2.2039 0.0000   2.6516 -0.1118 0.0000
H9 2.0515 -0.5174 0.0000   -1.5117 1.4803 0.0000
H10 1.4787 -2.2039 0.0000   -2.6516 0.1118 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5349 1.6666 2.8017 1.3257 2.3925 2.0161 2.0266 2.4629 3.3404
C2 1.5349 2.8017 1.6666 2.3925 1.3257 2.4629 3.3404 2.0161 2.0266
S3 1.6666 2.8017 4.3472 2.6544 2.9507 3.5683 2.8170 2.3809 3.9498
S4 2.8017 1.6666 4.3472 2.9507 2.6544 2.3809 3.9498 3.5683 2.8170
N5 1.3257 2.3925 2.6544 2.9507 3.5507 1.0211 1.0109 3.7701 4.4010
N6 2.3925 1.3257 2.9507 2.6544 3.5507 3.7701 4.4010 1.0211 1.0109
H7 2.0161 2.4629 3.5683 2.3809 1.0211 3.7701 1.7811 4.2315 4.4573
H8 2.0266 3.3404 2.8170 3.9498 1.0109 4.4010 1.7811 4.4573 5.3080
H9 2.4629 2.0161 2.3809 3.5683 3.7701 1.0211 4.2315 4.4573 1.7811
H10 3.3404 2.0266 3.9498 2.8170 4.4010 1.0109 4.4573 5.3080 1.7811
Maximum atom distance is 5.3080Å 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 122.059 C1 C2 N6 113.317
C2 C1 S3 122.059 C2 C1 N5 113.317
S3 C1 N5 124.624 S4 C2 N6 124.624
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 117.848 C1 N5 H8 119.700
C2 N6 H9 117.848 C2 N6 H10 119.700
H7 N5 H8 122.452 H9 N6 H10 122.452

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