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

MP2/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0639 0.7588 0.0000   0.6803 0.3421 0.0000
C2 0.0639 -0.7588 0.0000   -0.6803 -0.3421 0.0000
S3 1.3215 1.7913 0.0000   0.8365 2.0629 0.0000
S4 -1.3215 -1.7913 0.0000   -0.8365 -2.0629 0.0000
N5 -1.3215 1.2160 0.0000   1.7273 -0.4911 0.0000
N6 1.3215 -1.2160 0.0000   -1.7273 0.4911 0.0000
H7 -2.0958 0.5478 0.0000   1.5623 -1.5005 0.0000
H8 -1.4907 2.2175 0.0000   2.6697 -0.1120 0.0000
H9 2.0958 -0.5478 0.0000   -1.5623 1.5005 0.0000
H10 1.4907 -2.2175 0.0000   -2.6697 0.1120 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5229 1.7279 2.8433 1.3381 2.4122 2.0427 2.0405 2.5242 3.3579
C2 1.5229 2.8433 1.7279 2.4122 1.3381 2.5242 3.3579 2.0427 2.0405
S3 1.7279 2.8433 4.4521 2.7049 3.0073 3.6365 2.8443 2.4639 4.0124
S4 2.8433 1.7279 4.4521 3.0073 2.7049 2.4639 4.0124 3.6365 2.8443
N5 1.3381 2.4122 2.7049 3.0073 3.5916 1.0227 1.0158 3.8456 4.4382
N6 2.4122 1.3381 3.0073 2.7049 3.5916 3.8456 4.4382 1.0227 1.0158
H7 2.0427 2.5242 3.6365 2.4639 1.0227 3.8456 1.7760 4.3323 4.5288
H8 2.0405 3.3579 2.8443 4.0124 1.0158 4.4382 1.7760 4.5288 5.3440
H9 2.5242 2.0427 2.4639 3.6365 3.8456 1.0227 4.3323 4.5288 1.7760
H10 3.3579 2.0405 4.0124 2.8443 4.4382 1.0158 4.5288 5.3440 1.7760
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 121.881 C1 C2 N6 114.796
C2 C1 S3 121.881 C2 C1 N5 114.796
S3 C1 N5 123.324 S4 C2 N6 123.324
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.228 C1 N5 H8 119.571
C2 N6 H9 119.228 C2 N6 H10 119.571
H7 N5 H8 121.201 H9 N6 H10 121.201

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