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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
MP2=FULL/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0441 |
0.7586 |
0.0000 |
|
0.6658 |
0.3663 |
0.0000 |
| C2 |
0.0441 |
-0.7586 |
0.0000 |
|
-0.6658 |
-0.3663 |
0.0000 |
| S3 |
1.2922 |
1.7196 |
0.0000 |
|
0.7683 |
2.0091 |
0.0000 |
| S4 |
-1.2922 |
-1.7196 |
0.0000 |
|
-0.7683 |
-2.0091 |
0.0000 |
| N5 |
-1.2922 |
1.2063 |
0.0000 |
|
1.7089 |
-0.4522 |
0.0000 |
| N6 |
1.2922 |
-1.2063 |
0.0000 |
|
-1.7089 |
0.4522 |
0.0000 |
| H7 |
-2.0464 |
0.5303 |
0.0000 |
|
1.5379 |
-1.4504 |
0.0000 |
| H8 |
-1.4662 |
2.1966 |
0.0000 |
|
2.6399 |
-0.0725 |
0.0000 |
| H9 |
2.0464 |
-0.5303 |
0.0000 |
|
-1.5379 |
1.4504 |
0.0000 |
| H10 |
1.4662 |
-2.1966 |
0.0000 |
|
-2.6399 |
0.0725 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5198 |
1.6460 |
2.7748 |
1.3260 |
2.3763 |
2.0153 |
2.0223 |
2.4559 |
3.3187 |
| C2 |
1.5198 |
| 2.7748 |
1.6460 |
2.3763 |
1.3260 |
2.4559 |
3.3187 |
2.0153 |
2.0223 |
| S3 |
1.6460 |
2.7748 |
| 4.3020 |
2.6349 |
2.9259 |
3.5441 |
2.7993 |
2.3729 |
3.9200 |
| S4 |
2.7748 |
1.6460 |
4.3020 |
| 2.9259 |
2.6349 |
2.3729 |
3.9200 |
3.5441 |
2.7993 |
| N5 |
1.3260 |
2.3763 |
2.6349 |
2.9259 |
| 3.5355 |
1.0128 |
1.0054 |
3.7632 |
4.3804 |
| N6 |
2.3763 |
1.3260 |
2.9259 |
2.6349 |
3.5355 |
| 3.7632 |
4.3804 |
1.0128 |
1.0054 |
| H7 |
2.0153 |
2.4559 |
3.5441 |
2.3729 |
1.0128 |
3.7632 |
| 1.7644 |
4.2279 |
4.4467 |
| H8 |
2.0223 |
3.3187 |
2.7993 |
3.9200 |
1.0054 |
4.3804 |
1.7644 |
| 4.4467 |
5.2818 |
| H9 |
2.4559 |
2.0153 |
2.3729 |
3.5441 |
3.7632 |
1.0128 |
4.2279 |
4.4467 |
| 1.7644 |
| H10 |
3.3187 |
2.0223 |
3.9200 |
2.7993 |
4.3804 |
1.0054 |
4.4467 |
5.2818 |
1.7644 |
|
Maximum atom distance is 5.2818Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.394 |
|
C1 |
C2 |
N6 |
113.060 |
|
C2 |
C1 |
S3 |
122.394 |
|
C2 |
C1 |
N5 |
113.060 |
|
S3 |
C1 |
N5 |
124.546 |
|
S4 |
C2 |
N6 |
124.546 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.395 |
|
C1 |
N5 |
H8 |
119.697 |
|
C2 |
N6 |
H9 |
118.395 |
|
C2 |
N6 |
H10 |
119.697 |
|
H7 |
N5 |
H8 |
121.908 |
|
H9 |
N6 |
H10 |
121.908 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.