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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CCD/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0445 |
0.7686 |
0.0000 |
|
0.6777 |
0.3654 |
0.0000 |
| C2 |
0.0445 |
-0.7686 |
0.0000 |
|
-0.6777 |
-0.3654 |
0.0000 |
| S3 |
1.2938 |
1.7418 |
0.0000 |
|
0.8039 |
2.0153 |
0.0000 |
| S4 |
-1.2938 |
-1.7418 |
0.0000 |
|
-0.8039 |
-2.0153 |
0.0000 |
| N5 |
-1.2938 |
1.2261 |
0.0000 |
|
1.7226 |
-0.4581 |
0.0000 |
| N6 |
1.2938 |
-1.2261 |
0.0000 |
|
-1.7226 |
0.4581 |
0.0000 |
| H7 |
-2.0692 |
0.5809 |
0.0000 |
|
1.5802 |
-1.4567 |
0.0000 |
| H8 |
-1.4578 |
2.2177 |
0.0000 |
|
2.6528 |
-0.0774 |
0.0000 |
| H9 |
2.0692 |
-0.5809 |
0.0000 |
|
-1.5802 |
1.4567 |
0.0000 |
| H10 |
1.4578 |
-2.2177 |
0.0000 |
|
-2.6528 |
0.0774 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5399 |
1.6547 |
2.8042 |
1.3304 |
2.4021 |
2.0334 |
2.0242 |
2.5078 |
3.3429 |
| C2 |
1.5399 |
| 2.8042 |
1.6547 |
2.4021 |
1.3304 |
2.5078 |
3.3429 |
2.0334 |
2.0242 |
| S3 |
1.6547 |
2.8042 |
| 4.3396 |
2.6385 |
2.9680 |
3.5577 |
2.7924 |
2.4488 |
3.9630 |
| S4 |
2.8042 |
1.6547 |
4.3396 |
| 2.9680 |
2.6385 |
2.4488 |
3.9630 |
3.5577 |
2.7924 |
| N5 |
1.3304 |
2.4021 |
2.6385 |
2.9680 |
| 3.5650 |
1.0087 |
1.0051 |
3.8177 |
4.4081 |
| N6 |
2.4021 |
1.3304 |
2.9680 |
2.6385 |
3.5650 |
| 3.8177 |
4.4081 |
1.0087 |
1.0051 |
| H7 |
2.0334 |
2.5078 |
3.5577 |
2.4488 |
1.0087 |
3.8177 |
| 1.7473 |
4.2984 |
4.5024 |
| H8 |
2.0242 |
3.3429 |
2.7924 |
3.9630 |
1.0051 |
4.4081 |
1.7473 |
| 4.5024 |
5.3079 |
| H9 |
2.5078 |
2.0334 |
2.4488 |
3.5577 |
3.8177 |
1.0087 |
4.2984 |
4.5024 |
| 1.7473 |
| H10 |
3.3429 |
2.0242 |
3.9630 |
2.7924 |
4.4081 |
1.0051 |
4.5024 |
5.3079 |
1.7473 |
|
Maximum atom distance is 5.3079Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.710 |
|
C1 |
C2 |
N6 |
113.426 |
|
C2 |
C1 |
S3 |
122.710 |
|
C2 |
C1 |
N5 |
113.426 |
|
S3 |
C1 |
N5 |
123.864 |
|
S4 |
C2 |
N6 |
123.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.125 |
|
C1 |
N5 |
H8 |
119.503 |
|
C2 |
N6 |
H9 |
120.125 |
|
C2 |
N6 |
H10 |
119.503 |
|
H7 |
N5 |
H8 |
120.373 |
|
H9 |
N6 |
H10 |
120.373 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.