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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
wB97X-D/CEP-121G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0586 |
0.7672 |
0.0000 |
|
0.6848 |
0.3508 |
0.0000 |
| C2 |
0.0586 |
-0.7672 |
0.0000 |
|
-0.6848 |
-0.3508 |
0.0000 |
| S3 |
1.3242 |
1.7952 |
0.0000 |
|
0.8391 |
2.0670 |
0.0000 |
| S4 |
-1.3242 |
-1.7952 |
0.0000 |
|
-0.8391 |
-2.0670 |
0.0000 |
| N5 |
-1.3242 |
1.2247 |
0.0000 |
|
1.7361 |
-0.4894 |
0.0000 |
| N6 |
1.3242 |
-1.2247 |
0.0000 |
|
-1.7361 |
0.4894 |
0.0000 |
| H7 |
-2.0939 |
0.5608 |
0.0000 |
|
1.5720 |
-1.4926 |
0.0000 |
| H8 |
-1.4946 |
2.2187 |
0.0000 |
|
2.6727 |
-0.1155 |
0.0000 |
| H9 |
2.0939 |
-0.5608 |
0.0000 |
|
-1.5720 |
1.4926 |
0.0000 |
| H10 |
1.4946 |
-2.2187 |
0.0000 |
|
-2.6727 |
0.1155 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5388 |
1.7231 |
2.8579 |
1.3458 |
2.4249 |
2.0457 |
2.0419 |
2.5291 |
3.3657 |
| C2 |
1.5388 |
| 2.8579 |
1.7231 |
2.4249 |
1.3458 |
2.5291 |
3.3657 |
2.0457 |
2.0419 |
| S3 |
1.7231 |
2.8579 |
| 4.4616 |
2.7092 |
3.0200 |
3.6342 |
2.8505 |
2.4785 |
4.0176 |
| S4 |
2.8579 |
1.7231 |
4.4616 |
| 3.0200 |
2.7092 |
2.4785 |
4.0176 |
3.6342 |
2.8505 |
| N5 |
1.3458 |
2.4249 |
2.7092 |
3.0200 |
| 3.6075 |
1.0164 |
1.0085 |
3.8564 |
4.4501 |
| N6 |
2.4249 |
1.3458 |
3.0200 |
2.7092 |
3.6075 |
| 3.8564 |
4.4501 |
1.0164 |
1.0085 |
| H7 |
2.0457 |
2.5291 |
3.6342 |
2.4785 |
1.0164 |
3.8564 |
| 1.7629 |
4.3353 |
4.5391 |
| H8 |
2.0419 |
3.3657 |
2.8505 |
4.0176 |
1.0085 |
4.4501 |
1.7629 |
| 4.5391 |
5.3504 |
| H9 |
2.5291 |
2.0457 |
2.4785 |
3.6342 |
3.8564 |
1.0164 |
4.3353 |
4.5391 |
| 1.7629 |
| H10 |
3.3657 |
2.0419 |
4.0176 |
2.8505 |
4.4501 |
1.0085 |
4.5391 |
5.3504 |
1.7629 |
|
Maximum atom distance is 5.3504Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.260 |
|
C1 |
C2 |
N6 |
114.245 |
|
C2 |
C1 |
S3 |
122.260 |
|
C2 |
C1 |
N5 |
114.245 |
|
S3 |
C1 |
N5 |
123.495 |
|
S4 |
C2 |
N6 |
123.495 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.340 |
|
C1 |
N5 |
H8 |
119.604 |
|
C2 |
N6 |
H9 |
119.340 |
|
C2 |
N6 |
H10 |
119.604 |
|
H7 |
N5 |
H8 |
121.056 |
|
H9 |
N6 |
H10 |
121.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.