|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYP/CEP-121G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0584 |
0.7673 |
0.0000 |
|
0.6846 |
0.3515 |
0.0000 |
| C2 |
0.0584 |
-0.7673 |
0.0000 |
|
-0.6846 |
-0.3515 |
0.0000 |
| S3 |
1.3314 |
1.8034 |
0.0000 |
|
0.8409 |
2.0780 |
0.0000 |
| S4 |
-1.3314 |
-1.8034 |
0.0000 |
|
-0.8409 |
-2.0780 |
0.0000 |
| N5 |
-1.3314 |
1.2301 |
0.0000 |
|
1.7448 |
-0.4915 |
0.0000 |
| N6 |
1.3314 |
-1.2301 |
0.0000 |
|
-1.7448 |
0.4915 |
0.0000 |
| H7 |
-2.1020 |
0.5636 |
0.0000 |
|
1.5796 |
-1.4969 |
0.0000 |
| H8 |
-1.5017 |
2.2267 |
0.0000 |
|
2.6833 |
-0.1154 |
0.0000 |
| H9 |
2.1020 |
-0.5636 |
0.0000 |
|
-1.5796 |
1.4969 |
0.0000 |
| H10 |
1.5017 |
-2.2267 |
0.0000 |
|
-2.6833 |
0.1154 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5391 |
1.7335 |
2.8687 |
1.3545 |
2.4334 |
2.0537 |
2.0525 |
2.5375 |
3.3762 |
| C2 |
1.5391 |
| 2.8687 |
1.7335 |
2.4334 |
1.3545 |
2.5375 |
3.3762 |
2.0537 |
2.0525 |
| S3 |
1.7335 |
2.8687 |
| 4.4833 |
2.7238 |
3.0336 |
3.6504 |
2.8645 |
2.4893 |
4.0338 |
| S4 |
2.8687 |
1.7335 |
4.4833 |
| 3.0336 |
2.7238 |
2.4893 |
4.0338 |
3.6504 |
2.8645 |
| N5 |
1.3545 |
2.4334 |
2.7238 |
3.0336 |
| 3.6254 |
1.0188 |
1.0110 |
3.8737 |
4.4695 |
| N6 |
2.4334 |
1.3545 |
3.0336 |
2.7238 |
3.6254 |
| 3.8737 |
4.4695 |
1.0188 |
1.0110 |
| H7 |
2.0537 |
2.5375 |
3.6504 |
2.4893 |
1.0188 |
3.8737 |
| 1.7682 |
4.3524 |
4.5576 |
| H8 |
2.0525 |
3.3762 |
2.8645 |
4.0338 |
1.0110 |
4.4695 |
1.7682 |
| 4.5576 |
5.3715 |
| H9 |
2.5375 |
2.0537 |
2.4893 |
3.6504 |
3.8737 |
1.0188 |
4.3524 |
4.5576 |
| 1.7682 |
| H10 |
3.3762 |
2.0525 |
4.0338 |
2.8645 |
4.4695 |
1.0110 |
4.5576 |
5.3715 |
1.7682 |
|
Maximum atom distance is 5.3715Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.348 |
|
C1 |
C2 |
N6 |
114.334 |
|
C2 |
C1 |
S3 |
122.348 |
|
C2 |
C1 |
N5 |
114.334 |
|
S3 |
C1 |
N5 |
123.318 |
|
S4 |
C2 |
N6 |
123.318 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.162 |
|
C1 |
N5 |
H8 |
119.674 |
|
C2 |
N6 |
H9 |
119.162 |
|
C2 |
N6 |
H10 |
119.674 |
|
H7 |
N5 |
H8 |
121.164 |
|
H9 |
N6 |
H10 |
121.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.