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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
MP2/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0586 |
0.7578 |
0.0000 |
|
0.6759 |
0.3476 |
0.0000 |
| C2 |
0.0586 |
-0.7578 |
0.0000 |
|
-0.6759 |
-0.3476 |
0.0000 |
| S3 |
1.3241 |
1.7967 |
0.0000 |
|
0.8351 |
2.0697 |
0.0000 |
| S4 |
-1.3241 |
-1.7967 |
0.0000 |
|
-0.8351 |
-2.0697 |
0.0000 |
| N5 |
-1.3241 |
1.2290 |
0.0000 |
|
1.7409 |
-0.4826 |
0.0000 |
| N6 |
1.3241 |
-1.2290 |
0.0000 |
|
-1.7409 |
0.4826 |
0.0000 |
| H7 |
-2.1071 |
0.5786 |
0.0000 |
|
1.5979 |
-1.4904 |
0.0000 |
| H8 |
-1.4852 |
2.2285 |
0.0000 |
|
2.6764 |
-0.0955 |
0.0000 |
| H9 |
2.1071 |
-0.5786 |
0.0000 |
|
-1.5979 |
1.4904 |
0.0000 |
| H10 |
1.4852 |
-2.2285 |
0.0000 |
|
-2.6764 |
0.0955 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5201 |
1.7295 |
2.8507 |
1.3503 |
2.4205 |
2.0563 |
2.0490 |
2.5449 |
3.3618 |
| C2 |
1.5201 |
| 2.8507 |
1.7295 |
2.4205 |
1.3503 |
2.5449 |
3.3618 |
2.0563 |
2.0490 |
| S3 |
1.7295 |
2.8507 |
| 4.4637 |
2.7083 |
3.0256 |
3.6409 |
2.8423 |
2.5010 |
4.0284 |
| S4 |
2.8507 |
1.7295 |
4.4637 |
| 3.0256 |
2.7083 |
2.5010 |
4.0284 |
3.6409 |
2.8423 |
| N5 |
1.3503 |
2.4205 |
2.7083 |
3.0256 |
| 3.6130 |
1.0179 |
1.0125 |
3.8782 |
4.4549 |
| N6 |
2.4205 |
1.3503 |
3.0256 |
2.7083 |
3.6130 |
| 3.8782 |
4.4549 |
1.0179 |
1.0125 |
| H7 |
2.0563 |
2.5449 |
3.6409 |
2.5010 |
1.0179 |
3.8782 |
| 1.7633 |
4.3702 |
4.5591 |
| H8 |
2.0490 |
3.3618 |
2.8423 |
4.0284 |
1.0125 |
4.4549 |
1.7633 |
| 4.5591 |
5.3562 |
| H9 |
2.5449 |
2.0563 |
2.5010 |
3.6409 |
3.8782 |
1.0179 |
4.3702 |
4.5591 |
| 1.7633 |
| H10 |
3.3618 |
2.0490 |
4.0284 |
2.8423 |
4.4549 |
1.0125 |
4.5591 |
5.3562 |
1.7633 |
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Maximum atom distance is 5.3562Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.494 |
|
C1 |
C2 |
N6 |
114.849 |
|
C2 |
C1 |
S3 |
122.494 |
|
C2 |
C1 |
N5 |
114.849 |
|
S3 |
C1 |
N5 |
122.656 |
|
S4 |
C2 |
N6 |
122.656 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.864 |
|
C1 |
N5 |
H8 |
119.584 |
|
C2 |
N6 |
H9 |
119.864 |
|
C2 |
N6 |
H10 |
119.584 |
|
H7 |
N5 |
H8 |
120.552 |
|
H9 |
N6 |
H10 |
120.552 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.