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

QCISD/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0692 0.7653 0.0000   0.6900 0.3381 0.0000
C2 0.0692 -0.7653 0.0000   -0.6900 -0.3381 0.0000
S3 1.3236 1.8104 0.0000   0.8605 2.0710 0.0000
S4 -1.3236 -1.8104 0.0000   -0.8605 -2.0710 0.0000
N5 -1.3236 1.2079 0.0000   1.7194 -0.5044 0.0000
N6 1.3236 -1.2079 0.0000   -1.7194 0.5044 0.0000
H7 -2.0951 0.5345 0.0000   1.5443 -1.5134 0.0000
H8 -1.5040 2.2086 0.0000   2.6684 -0.1392 0.0000
H9 2.0951 -0.5345 0.0000   -1.5443 1.5134 0.0000
H10 1.5040 -2.2086 0.0000   -2.6684 0.1392 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5368 1.7413 2.8649 1.3301 2.4152 2.0390 2.0351 2.5246 3.3643
C2 1.5368 2.8649 1.7413 2.4152 1.3301 2.5246 3.3643 2.0390 2.0351
S3 1.7413 2.8649 4.4852 2.7148 3.0182 3.6490 2.8554 2.4686 4.0230
S4 2.8649 1.7413 4.4852 3.0182 2.7148 2.4686 4.0230 3.6490 2.8554
N5 1.3301 2.4152 2.7148 3.0182 3.5837 1.0240 1.0169 3.8371 4.4347
N6 2.4152 1.3301 3.0182 2.7148 3.5837 3.8371 4.4347 1.0240 1.0169
H7 2.0390 2.5246 3.6490 2.4686 1.0240 3.8371 1.7754 4.3244 4.5252
H8 2.0351 3.3643 2.8554 4.0230 1.0169 4.4347 1.7754 4.5252 5.3440
H9 2.5246 2.0390 2.4686 3.6490 3.8371 1.0240 4.3244 4.5252 1.7754
H10 3.3643 2.0351 4.0230 2.8554 4.4347 1.0169 4.5252 5.3440 1.7754
Maximum atom distance is 5.3440Å 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 121.718 C1 C2 N6 114.602
C2 C1 S3 121.718 C2 C1 N5 114.602
S3 C1 N5 123.680 S4 C2 N6 123.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.454 C1 N5 H8 119.654
C2 N6 H9 119.454 C2 N6 H10 119.654
H7 N5 H8 120.892 H9 N6 H10 120.892

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