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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0471 |
0.7649 |
0.0000 |
|
0.6770 |
0.3591 |
0.0000 |
| C2 |
0.0471 |
-0.7649 |
0.0000 |
|
-0.6770 |
-0.3591 |
0.0000 |
| S3 |
1.2960 |
1.7396 |
0.0000 |
|
0.8073 |
2.0135 |
0.0000 |
| S4 |
-1.2960 |
-1.7396 |
0.0000 |
|
-0.8073 |
-2.0135 |
0.0000 |
| N5 |
-1.2960 |
1.2168 |
0.0000 |
|
1.7144 |
-0.4703 |
0.0000 |
| N6 |
1.2960 |
-1.2168 |
0.0000 |
|
-1.7144 |
0.4703 |
0.0000 |
| H7 |
-2.0583 |
0.5541 |
0.0000 |
|
1.5470 |
-1.4664 |
0.0000 |
| H8 |
-1.4653 |
2.2068 |
0.0000 |
|
2.6472 |
-0.0979 |
0.0000 |
| H9 |
2.0583 |
-0.5541 |
0.0000 |
|
-1.5470 |
1.4664 |
0.0000 |
| H10 |
1.4653 |
-2.2068 |
0.0000 |
|
-2.6472 |
0.0979 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5326 |
1.6596 |
2.7986 |
1.3282 |
2.3940 |
2.0222 |
2.0225 |
2.4844 |
3.3344 |
| C2 |
1.5326 |
| 2.7986 |
1.6596 |
2.3940 |
1.3282 |
2.4844 |
3.3344 |
2.0222 |
2.0225 |
| S3 |
1.6596 |
2.7986 |
| 4.3386 |
2.6443 |
2.9564 |
3.5576 |
2.8006 |
2.4170 |
3.9500 |
| S4 |
2.7986 |
1.6596 |
4.3386 |
| 2.9564 |
2.6443 |
2.4170 |
3.9500 |
3.5576 |
2.8006 |
| N5 |
1.3282 |
2.3940 |
2.6443 |
2.9564 |
| 3.5555 |
1.0100 |
1.0044 |
3.7931 |
4.3985 |
| N6 |
2.3940 |
1.3282 |
2.9564 |
2.6443 |
3.5555 |
| 3.7931 |
4.3985 |
1.0100 |
1.0044 |
| H7 |
2.0222 |
2.4844 |
3.5576 |
2.4170 |
1.0100 |
3.7931 |
| 1.7559 |
4.2631 |
4.4764 |
| H8 |
2.0225 |
3.3344 |
2.8006 |
3.9500 |
1.0044 |
4.3985 |
1.7559 |
| 4.4764 |
5.2980 |
| H9 |
2.4844 |
2.0222 |
2.4170 |
3.5576 |
3.7931 |
1.0100 |
4.2631 |
4.4764 |
| 1.7559 |
| H10 |
3.3344 |
2.0225 |
3.9500 |
2.8006 |
4.3985 |
1.0044 |
4.4764 |
5.2980 |
1.7559 |
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Maximum atom distance is 5.2980Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.444 |
|
C1 |
C2 |
N6 |
113.419 |
|
C2 |
C1 |
S3 |
122.444 |
|
C2 |
C1 |
N5 |
113.419 |
|
S3 |
C1 |
N5 |
124.137 |
|
S4 |
C2 |
N6 |
124.137 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.099 |
|
C1 |
N5 |
H8 |
119.597 |
|
C2 |
N6 |
H9 |
119.099 |
|
C2 |
N6 |
H10 |
119.597 |
|
H7 |
N5 |
H8 |
121.304 |
|
H9 |
N6 |
H10 |
121.304 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.