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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

B2PLYP=FULLultrafine/aug-cc-pVTZ


Point group is C2h
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.0489 0.7605 0.0000
C2 0.0489 -0.7605 0.0000
S3 1.2969 1.7335 0.0000
S4 -1.2969 -1.7335 0.0000
N5 -1.2969 1.2123 0.0000
N6 1.2969 -1.2123 0.0000
H7 -2.0515 0.5369 0.0000
H8 -1.4693 2.2013 0.0000
H9 2.0515 -0.5369 0.0000
H10 1.4693 -2.2013 0.0000
Atom - Atom Distances (Å)
  C1 C2 S3 S4 N5 N6 H7 H8 H9 H10
C1 1.5241 1.6607 2.7888 1.3273 2.3881 2.0150 2.0232 2.4688 3.3282
C2 1.5241 2.7888 1.6607 2.3881 1.3273 2.4688 3.3282 2.0150 2.0232
S3 1.6607 2.7888 4.3298 2.6457 2.9458 3.5558 2.8055 2.3925 3.9385
S4 2.7888 1.6607 4.3298 2.9458 2.6457 2.3925 3.9385 3.5558 2.8055
N5 1.3273 2.3881 2.6457 2.9458 3.5506 1.0127 1.0039 3.7778 4.3937
N6 2.3881 1.3273 2.9458 2.6457 3.5506 3.7778 4.3937 1.0127 1.0039
H7 2.0150 2.4688 3.5558 2.3925 1.0127 3.7778 1.7633 4.2412 4.4602
H8 2.0232 3.3282 2.8055 3.9385 1.0039 4.3937 1.7633 4.4602 5.2932
H9 2.4688 2.0150 2.3925 3.5558 3.7778 1.0127 4.2412 4.4602 1.7633
H10 3.3282 2.0232 3.9385 2.8055 4.3937 1.0039 4.4602 5.2932 1.7633
Maximum atom distance is 5.2932Å 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 122.185 C1 C2 N6 113.583
C2 C1 S3 122.185 C2 C1 N5 113.583
S3 C1 N5 124.232 S4 C2 N6 124.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 H7 118.266 C1 N5 H8 119.792
C2 N6 H9 118.266 C2 N6 H10 119.792
H7 N5 H8 121.943 H9 N6 H10 121.943

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