|
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
BLYP/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0521 |
0.7746 |
0.0000 |
|
0.6886 |
0.3585 |
0.0000 |
| C2 |
0.0521 |
-0.7746 |
0.0000 |
|
-0.6886 |
-0.3585 |
0.0000 |
| S3 |
1.3194 |
1.7560 |
0.0000 |
|
0.8130 |
2.0404 |
0.0000 |
| S4 |
-1.3194 |
-1.7560 |
0.0000 |
|
-0.8130 |
-2.0404 |
0.0000 |
| N5 |
-1.3194 |
1.2298 |
0.0000 |
|
1.7367 |
-0.4868 |
0.0000 |
| N6 |
1.3194 |
-1.2298 |
0.0000 |
|
-1.7367 |
0.4868 |
0.0000 |
| H7 |
-2.0865 |
0.5342 |
0.0000 |
|
1.5419 |
-1.5038 |
0.0000 |
| H8 |
-1.5015 |
2.2365 |
0.0000 |
|
2.6911 |
-0.1185 |
0.0000 |
| H9 |
2.0865 |
-0.5342 |
0.0000 |
|
-1.5419 |
1.5038 |
0.0000 |
| H10 |
1.5015 |
-2.2365 |
0.0000 |
|
-2.6911 |
0.1185 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5527 |
1.6865 |
2.8302 |
1.3465 |
2.4287 |
2.0485 |
2.0586 |
2.5073 |
3.3883 |
| C2 |
1.5527 |
| 2.8302 |
1.6865 |
2.4287 |
1.3465 |
2.5073 |
3.3883 |
2.0485 |
2.0586 |
| S3 |
1.6865 |
2.8302 |
| 4.3929 |
2.6907 |
2.9858 |
3.6183 |
2.8615 |
2.4153 |
3.9966 |
| S4 |
2.8302 |
1.6865 |
4.3929 |
| 2.9858 |
2.6907 |
2.4153 |
3.9966 |
3.6183 |
2.8615 |
| N5 |
1.3465 |
2.4287 |
2.6907 |
2.9858 |
| 3.6073 |
1.0355 |
1.0230 |
3.8356 |
4.4690 |
| N6 |
2.4287 |
1.3465 |
2.9858 |
2.6907 |
3.6073 |
| 3.8356 |
4.4690 |
1.0355 |
1.0230 |
| H7 |
2.0485 |
2.5073 |
3.6183 |
2.4153 |
1.0355 |
3.8356 |
| 1.7999 |
4.3075 |
4.5332 |
| H8 |
2.0586 |
3.3883 |
2.8615 |
3.9966 |
1.0230 |
4.4690 |
1.7999 |
| 4.5332 |
5.3875 |
| H9 |
2.5073 |
2.0485 |
2.4153 |
3.6183 |
3.8356 |
1.0355 |
4.3075 |
4.5332 |
| 1.7999 |
| H10 |
3.3883 |
2.0586 |
3.9966 |
2.8615 |
4.4690 |
1.0230 |
4.5332 |
5.3875 |
1.7999 |
|
Maximum atom distance is 5.3875Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.735 |
|
C1 |
C2 |
N6 |
113.607 |
|
C2 |
C1 |
S3 |
121.735 |
|
C2 |
C1 |
N5 |
113.607 |
|
S3 |
C1 |
N5 |
124.658 |
|
S4 |
C2 |
N6 |
124.658 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.043 |
|
C1 |
N5 |
H8 |
120.010 |
|
C2 |
N6 |
H9 |
118.043 |
|
C2 |
N6 |
H10 |
120.010 |
|
H7 |
N5 |
H8 |
121.947 |
|
H9 |
N6 |
H10 |
121.947 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.