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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
B2PLYP=FULLultrafine/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0237 |
0.7851 |
0.0000 |
|
0.6803 |
0.3925 |
0.0000 |
| C2 |
0.0237 |
-0.7851 |
0.0000 |
|
-0.6803 |
-0.3925 |
0.0000 |
| S3 |
1.3516 |
1.6891 |
0.0000 |
|
0.7264 |
2.0377 |
0.0000 |
| S4 |
-1.3516 |
-1.6891 |
0.0000 |
|
-0.7264 |
-2.0377 |
0.0000 |
| N5 |
-1.3516 |
1.1629 |
0.0000 |
|
1.6998 |
-0.5385 |
0.0000 |
| N6 |
1.3516 |
-1.1629 |
0.0000 |
|
-1.6998 |
0.5385 |
0.0000 |
| H7 |
-1.9940 |
0.3174 |
0.0000 |
|
1.3182 |
-1.5295 |
0.0000 |
| H8 |
-1.6808 |
2.1447 |
0.0000 |
|
2.7080 |
-0.3024 |
0.0000 |
| H9 |
1.9940 |
-0.3174 |
0.0000 |
|
-1.3182 |
1.5295 |
0.0000 |
| H10 |
1.6808 |
-2.1447 |
0.0000 |
|
-2.7080 |
0.3024 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5709 |
1.6458 |
2.8080 |
1.3806 |
2.3845 |
2.0251 |
2.1434 |
2.2993 |
3.3895 |
| C2 |
1.5709 |
| 2.8080 |
1.6458 |
2.3845 |
1.3806 |
2.2993 |
3.3895 |
2.0251 |
2.1434 |
| S3 |
1.6458 |
2.8080 |
| 4.3266 |
2.7539 |
2.8520 |
3.6159 |
3.0664 |
2.1068 |
3.8479 |
| S4 |
2.8080 |
1.6458 |
4.3266 |
| 2.8520 |
2.7539 |
2.1068 |
3.8479 |
3.6159 |
3.0664 |
| N5 |
1.3806 |
2.3845 |
2.7539 |
2.8520 |
| 3.5660 |
1.0619 |
1.0355 |
3.6585 |
4.4872 |
| N6 |
2.3845 |
1.3806 |
2.8520 |
2.7539 |
3.5660 |
| 3.6585 |
4.4872 |
1.0619 |
1.0355 |
| H7 |
2.0251 |
2.2993 |
3.6159 |
2.1068 |
1.0619 |
3.6585 |
| 1.8540 |
4.0383 |
4.4233 |
| H8 |
2.1434 |
3.3895 |
3.0664 |
3.8479 |
1.0355 |
4.4872 |
1.8540 |
| 4.4233 |
5.4496 |
| H9 |
2.2993 |
2.0251 |
2.1068 |
3.6159 |
3.6585 |
1.0619 |
4.0383 |
4.4233 |
| 1.8540 |
| H10 |
3.3895 |
2.1434 |
3.8479 |
3.0664 |
4.4872 |
1.0355 |
4.4233 |
5.4496 |
1.8540 |
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Maximum atom distance is 5.4496Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.586 |
|
C1 |
C2 |
N6 |
107.613 |
|
C2 |
C1 |
S3 |
121.586 |
|
C2 |
C1 |
N5 |
107.613 |
|
S3 |
C1 |
N5 |
130.801 |
|
S4 |
C2 |
N6 |
130.801 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
111.346 |
|
C1 |
N5 |
H8 |
124.418 |
|
C2 |
N6 |
H9 |
111.346 |
|
C2 |
N6 |
H10 |
124.418 |
|
H7 |
N5 |
H8 |
124.237 |
|
H9 |
N6 |
H10 |
124.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.