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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
wB97X-D/CEP-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0478 |
0.7753 |
0.0000 |
|
0.6858 |
0.3648 |
0.0000 |
| C2 |
0.0478 |
-0.7753 |
0.0000 |
|
-0.6858 |
-0.3648 |
0.0000 |
| S3 |
1.3107 |
1.7605 |
0.0000 |
|
0.8151 |
2.0378 |
0.0000 |
| S4 |
-1.3107 |
-1.7605 |
0.0000 |
|
-0.8151 |
-2.0378 |
0.0000 |
| N5 |
-1.3107 |
1.2291 |
0.0000 |
|
1.7331 |
-0.4744 |
0.0000 |
| N6 |
1.3107 |
-1.2291 |
0.0000 |
|
-1.7331 |
0.4744 |
0.0000 |
| H7 |
-2.0775 |
0.5522 |
0.0000 |
|
1.5572 |
-1.4820 |
0.0000 |
| H8 |
-1.4810 |
2.2290 |
0.0000 |
|
2.6744 |
-0.0967 |
0.0000 |
| H9 |
2.0775 |
-0.5522 |
0.0000 |
|
-1.5572 |
1.4820 |
0.0000 |
| H10 |
1.4810 |
-2.2290 |
0.0000 |
|
-2.6744 |
0.0967 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5536 |
1.6781 |
2.8329 |
1.3420 |
2.4214 |
2.0420 |
2.0414 |
2.5058 |
3.3709 |
| C2 |
1.5536 |
| 2.8329 |
1.6781 |
2.4214 |
1.3420 |
2.5058 |
3.3709 |
2.0420 |
2.0414 |
| S3 |
1.6781 |
2.8329 |
| 4.3896 |
2.6747 |
2.9896 |
3.5972 |
2.8308 |
2.4365 |
3.9931 |
| S4 |
2.8329 |
1.6781 |
4.3896 |
| 2.9896 |
2.6747 |
2.4365 |
3.9931 |
3.5972 |
2.8308 |
| N5 |
1.3420 |
2.4214 |
2.6747 |
2.9896 |
| 3.5937 |
1.0229 |
1.0143 |
3.8279 |
4.4443 |
| N6 |
2.4214 |
1.3420 |
2.9896 |
2.6747 |
3.5937 |
| 3.8279 |
4.4443 |
1.0229 |
1.0143 |
| H7 |
2.0420 |
2.5058 |
3.5972 |
2.4365 |
1.0229 |
3.8279 |
| 1.7797 |
4.2993 |
4.5165 |
| H8 |
2.0414 |
3.3709 |
2.8308 |
3.9931 |
1.0143 |
4.4443 |
1.7797 |
| 4.5165 |
5.3523 |
| H9 |
2.5058 |
2.0420 |
2.4365 |
3.5972 |
3.8279 |
1.0229 |
4.2993 |
4.5165 |
| 1.7797 |
| H10 |
3.3709 |
2.0414 |
3.9931 |
2.8308 |
4.4443 |
1.0143 |
4.5165 |
5.3523 |
1.7797 |
|
Maximum atom distance is 5.3523Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.424 |
|
C1 |
C2 |
N6 |
113.289 |
|
C2 |
C1 |
S3 |
122.424 |
|
C2 |
C1 |
N5 |
113.289 |
|
S3 |
C1 |
N5 |
124.286 |
|
S4 |
C2 |
N6 |
124.286 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.800 |
|
C1 |
N5 |
H8 |
119.433 |
|
C2 |
N6 |
H9 |
118.800 |
|
C2 |
N6 |
H10 |
119.433 |
|
H7 |
N5 |
H8 |
121.767 |
|
H9 |
N6 |
H10 |
121.767 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.