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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
PBEPBE/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0490 |
0.7655 |
0.0000 |
|
0.6728 |
0.3684 |
0.0000 |
| C2 |
0.0490 |
-0.7655 |
0.0000 |
|
-0.6728 |
-0.3684 |
0.0000 |
| S3 |
1.3097 |
1.7503 |
0.0000 |
|
0.7773 |
2.0432 |
0.0000 |
| S4 |
-1.3097 |
-1.7503 |
0.0000 |
|
-0.7773 |
-2.0432 |
0.0000 |
| N5 |
-1.3097 |
1.2099 |
0.0000 |
|
1.7231 |
-0.4585 |
0.0000 |
| N6 |
1.3097 |
-1.2099 |
0.0000 |
|
-1.7231 |
0.4585 |
0.0000 |
| H7 |
-2.0589 |
0.5046 |
0.0000 |
|
1.5284 |
-1.4689 |
0.0000 |
| H8 |
-1.4971 |
2.2078 |
0.0000 |
|
2.6663 |
-0.0827 |
0.0000 |
| H9 |
2.0589 |
-0.5046 |
0.0000 |
|
-1.5284 |
1.4689 |
0.0000 |
| H10 |
1.4971 |
-2.2078 |
0.0000 |
|
-2.6663 |
0.0827 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5342 |
1.6780 |
2.8141 |
1.3368 |
2.3976 |
2.0268 |
2.0439 |
2.4610 |
3.3513 |
| C2 |
1.5342 |
| 2.8141 |
1.6780 |
2.3976 |
1.3368 |
2.4610 |
3.3513 |
2.0268 |
2.0439 |
| S3 |
1.6780 |
2.8141 |
| 4.3722 |
2.6746 |
2.9603 |
3.5916 |
2.8439 |
2.3761 |
3.9626 |
| S4 |
2.8141 |
1.6780 |
4.3722 |
| 2.9603 |
2.6746 |
2.3761 |
3.9626 |
3.5916 |
2.8439 |
| N5 |
1.3368 |
2.3976 |
2.6746 |
2.9603 |
| 3.5661 |
1.0290 |
1.0154 |
3.7798 |
4.4226 |
| N6 |
2.3976 |
1.3368 |
2.9603 |
2.6746 |
3.5661 |
| 3.7798 |
4.4226 |
1.0290 |
1.0154 |
| H7 |
2.0268 |
2.4610 |
3.5916 |
2.3761 |
1.0290 |
3.7798 |
| 1.7935 |
4.2397 |
4.4724 |
| H8 |
2.0439 |
3.3513 |
2.8439 |
3.9626 |
1.0154 |
4.4226 |
1.7935 |
| 4.4724 |
5.3352 |
| H9 |
2.4610 |
2.0268 |
2.3761 |
3.5916 |
3.7798 |
1.0290 |
4.2397 |
4.4724 |
| 1.7935 |
| H10 |
3.3513 |
2.0439 |
3.9626 |
2.8439 |
4.4226 |
1.0154 |
4.4724 |
5.3352 |
1.7935 |
|
Maximum atom distance is 5.3352Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.277 |
|
C1 |
C2 |
N6 |
113.076 |
|
C2 |
C1 |
S3 |
122.277 |
|
C2 |
C1 |
N5 |
113.076 |
|
S3 |
C1 |
N5 |
124.647 |
|
S4 |
C2 |
N6 |
124.647 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.312 |
|
C1 |
N5 |
H8 |
120.055 |
|
C2 |
N6 |
H9 |
117.312 |
|
C2 |
N6 |
H10 |
120.055 |
|
H7 |
N5 |
H8 |
122.633 |
|
H9 |
N6 |
H10 |
122.633 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.