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

CCSD/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0479 0.7654 0.0000   0.6775 0.3593 0.0000
C2 0.0479 -0.7654 0.0000   -0.6775 -0.3593 0.0000
S3 1.2984 1.7455 0.0000   0.8092 2.0194 0.0000
S4 -1.2984 -1.7455 0.0000   -0.8092 -2.0194 0.0000
N5 -1.2984 1.2158 0.0000   1.7152 -0.4713 0.0000
N6 1.2984 -1.2158 0.0000   -1.7152 0.4713 0.0000
H7 -2.0596 0.5501 0.0000   1.5456 -1.4682 0.0000
H8 -1.4689 2.2064 0.0000   2.6488 -0.0988 0.0000
H9 2.0596 -0.5501 0.0000   -1.5456 1.4682 0.0000
H10 1.4689 -2.2064 0.0000   -2.6488 0.0988 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5338 1.6653 2.8051 1.3292 2.3954 2.0232 2.0238 2.4843 3.3365
C2 1.5338 2.8051 1.6653 2.3954 1.3292 2.4843 3.3365 2.0232 2.0238
S3 1.6653 2.8051 4.3510 2.6504 2.9613 3.5644 2.8055 2.4185 3.9556
S4 2.8051 1.6653 4.3510 2.9613 2.6504 2.4185 3.9556 3.5644 2.8055
N5 1.3292 2.3954 2.6504 2.9613 3.5576 1.0112 1.0052 3.7940 4.4011
N6 2.3954 1.3292 2.9613 2.6504 3.5576 3.7940 4.4011 1.0112 1.0052
H7 2.0232 2.4843 3.5644 2.4185 1.0112 3.7940 1.7585 4.2635 4.4776
H8 2.0238 3.3365 2.8055 3.9556 1.0052 4.4011 1.7585 4.4776 5.3014
H9 2.4843 2.0232 2.4185 3.5644 3.7940 1.0112 4.2635 4.4776 1.7585
H10 3.3365 2.0238 3.9556 2.8055 4.4011 1.0052 4.4776 5.3014 1.7585
Maximum atom distance is 5.3014Å 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 122.472 C1 C2 N6 113.389
C2 C1 S3 122.472 C2 C1 N5 113.389
S3 C1 N5 124.139 S4 C2 N6 124.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 119.017 C1 N5 H8 119.573
C2 N6 H9 119.017 C2 N6 H10 119.573
H7 N5 H8 121.409 H9 N6 H10 121.409

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