|
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
BLYP/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0491 |
0.7695 |
0.0000 |
|
0.6780 |
0.3672 |
0.0000 |
| C2 |
0.0491 |
-0.7695 |
0.0000 |
|
-0.6780 |
-0.3672 |
0.0000 |
| S3 |
1.3134 |
1.7668 |
0.0000 |
|
0.7991 |
2.0514 |
0.0000 |
| S4 |
-1.3134 |
-1.7668 |
0.0000 |
|
-0.7991 |
-2.0514 |
0.0000 |
| N5 |
-1.3134 |
1.2235 |
0.0000 |
|
1.7344 |
-0.4627 |
0.0000 |
| N6 |
1.3134 |
-1.2235 |
0.0000 |
|
-1.7344 |
0.4627 |
0.0000 |
| H7 |
-2.0749 |
0.5342 |
0.0000 |
|
1.5549 |
-1.4740 |
0.0000 |
| H8 |
-1.4920 |
2.2238 |
0.0000 |
|
2.6767 |
-0.0826 |
0.0000 |
| H9 |
2.0749 |
-0.5342 |
0.0000 |
|
-1.5549 |
1.4740 |
0.0000 |
| H10 |
1.4920 |
-2.2238 |
0.0000 |
|
-2.6767 |
0.0826 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5421 |
1.6885 |
2.8340 |
1.3434 |
2.4143 |
2.0394 |
2.0486 |
2.4922 |
3.3667 |
| C2 |
1.5421 |
| 2.8340 |
1.6885 |
2.4143 |
1.3434 |
2.4922 |
3.3667 |
2.0394 |
2.0486 |
| S3 |
1.6885 |
2.8340 |
| 4.4031 |
2.6824 |
2.9904 |
3.6055 |
2.8424 |
2.4238 |
3.9946 |
| S4 |
2.8340 |
1.6885 |
4.4031 |
| 2.9904 |
2.6824 |
2.4238 |
3.9946 |
3.6055 |
2.8424 |
| N5 |
1.3434 |
2.4143 |
2.6824 |
2.9904 |
| 3.5900 |
1.0271 |
1.0161 |
3.8171 |
4.4446 |
| N6 |
2.4143 |
1.3434 |
2.9904 |
2.6824 |
3.5900 |
| 3.8171 |
4.4446 |
1.0271 |
1.0161 |
| H7 |
2.0394 |
2.4922 |
3.6055 |
2.4238 |
1.0271 |
3.8171 |
| 1.7873 |
4.2851 |
4.5088 |
| H8 |
2.0486 |
3.3667 |
2.8424 |
3.9946 |
1.0161 |
4.4446 |
1.7873 |
| 4.5088 |
5.3559 |
| H9 |
2.4922 |
2.0394 |
2.4238 |
3.6055 |
3.8171 |
1.0271 |
4.2851 |
4.5088 |
| 1.7873 |
| H10 |
3.3667 |
2.0486 |
3.9946 |
2.8424 |
4.4446 |
1.0161 |
4.5088 |
5.3559 |
1.7873 |
|
Maximum atom distance is 5.3559Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.551 |
|
C1 |
C2 |
N6 |
113.406 |
|
C2 |
C1 |
S3 |
122.551 |
|
C2 |
C1 |
N5 |
113.406 |
|
S3 |
C1 |
N5 |
124.043 |
|
S4 |
C2 |
N6 |
124.043 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.094 |
|
C1 |
N5 |
H8 |
119.876 |
|
C2 |
N6 |
H9 |
118.094 |
|
C2 |
N6 |
H10 |
119.876 |
|
H7 |
N5 |
H8 |
122.029 |
|
H9 |
N6 |
H10 |
122.029 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.