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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
M06-2X/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0485 |
0.7666 |
0.0000 |
|
0.6763 |
0.3643 |
0.0000 |
| C2 |
0.0485 |
-0.7666 |
0.0000 |
|
-0.6763 |
-0.3643 |
0.0000 |
| S3 |
1.2951 |
1.7404 |
0.0000 |
|
0.7922 |
2.0196 |
0.0000 |
| S4 |
-1.2951 |
-1.7404 |
0.0000 |
|
-0.7922 |
-2.0196 |
0.0000 |
| N5 |
-1.2951 |
1.2154 |
0.0000 |
|
1.7164 |
-0.4564 |
0.0000 |
| N6 |
1.2951 |
-1.2154 |
0.0000 |
|
-1.7164 |
0.4564 |
0.0000 |
| H7 |
-2.0603 |
0.5476 |
0.0000 |
|
1.5544 |
-1.4590 |
0.0000 |
| H8 |
-1.4620 |
2.2094 |
0.0000 |
|
2.6483 |
-0.0723 |
0.0000 |
| H9 |
2.0603 |
-0.5476 |
0.0000 |
|
-1.5544 |
1.4590 |
0.0000 |
| H10 |
1.4620 |
-2.2094 |
0.0000 |
|
-2.6483 |
0.0723 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5363 |
1.6594 |
2.7999 |
1.3249 |
2.3945 |
2.0237 |
2.0198 |
2.4848 |
3.3374 |
| C2 |
1.5363 |
| 2.7999 |
1.6594 |
2.3945 |
1.3249 |
2.4848 |
3.3374 |
2.0237 |
2.0198 |
| S3 |
1.6594 |
2.7999 |
| 4.3388 |
2.6429 |
2.9558 |
3.5611 |
2.7967 |
2.4126 |
3.9534 |
| S4 |
2.7999 |
1.6594 |
4.3388 |
| 2.9558 |
2.6429 |
2.4126 |
3.9534 |
3.5611 |
2.7967 |
| N5 |
1.3249 |
2.3945 |
2.6429 |
2.9558 |
| 3.5521 |
1.0156 |
1.0080 |
3.7904 |
4.3967 |
| N6 |
2.3945 |
1.3249 |
2.9558 |
2.6429 |
3.5521 |
| 3.7904 |
4.3967 |
1.0156 |
1.0080 |
| H7 |
2.0237 |
2.4848 |
3.5611 |
2.4126 |
1.0156 |
3.7904 |
| 1.7662 |
4.2637 |
4.4730 |
| H8 |
2.0198 |
3.3374 |
2.7967 |
3.9534 |
1.0080 |
4.3967 |
1.7662 |
| 4.4730 |
5.2986 |
| H9 |
2.4848 |
2.0237 |
2.4126 |
3.5611 |
3.7904 |
1.0156 |
4.2637 |
4.4730 |
| 1.7662 |
| H10 |
3.3374 |
2.0198 |
3.9534 |
2.7967 |
4.3967 |
1.0080 |
4.4730 |
5.2986 |
1.7662 |
|
Maximum atom distance is 5.2986Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.316 |
|
C1 |
C2 |
N6 |
113.415 |
|
C2 |
C1 |
S3 |
122.316 |
|
C2 |
C1 |
N5 |
113.415 |
|
S3 |
C1 |
N5 |
124.270 |
|
S4 |
C2 |
N6 |
124.270 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.095 |
|
C1 |
N5 |
H8 |
119.325 |
|
C2 |
N6 |
H9 |
119.095 |
|
C2 |
N6 |
H10 |
119.325 |
|
H7 |
N5 |
H8 |
121.580 |
|
H9 |
N6 |
H10 |
121.580 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.