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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
MP4/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0460 |
0.7690 |
0.0000 |
|
0.6768 |
0.3680 |
0.0000 |
| C2 |
0.0460 |
-0.7690 |
0.0000 |
|
-0.6768 |
-0.3680 |
0.0000 |
| S3 |
1.3149 |
1.7579 |
0.0000 |
|
0.7955 |
2.0460 |
0.0000 |
| S4 |
-1.3149 |
-1.7579 |
0.0000 |
|
-0.7955 |
-2.0460 |
0.0000 |
| N5 |
-1.3149 |
1.2255 |
0.0000 |
|
1.7357 |
-0.4670 |
0.0000 |
| N6 |
1.3149 |
-1.2255 |
0.0000 |
|
-1.7357 |
0.4670 |
0.0000 |
| H7 |
-2.0766 |
0.5447 |
0.0000 |
|
1.5612 |
-1.4736 |
0.0000 |
| H8 |
-1.4868 |
2.2248 |
0.0000 |
|
2.6746 |
-0.0840 |
0.0000 |
| H9 |
2.0766 |
-0.5447 |
0.0000 |
|
-1.5612 |
1.4736 |
0.0000 |
| H10 |
1.4868 |
-2.2248 |
0.0000 |
|
-2.6746 |
0.0840 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5407 |
1.6822 |
2.8276 |
1.3486 |
2.4146 |
2.0430 |
2.0483 |
2.4962 |
3.3633 |
| C2 |
1.5407 |
| 2.8276 |
1.6822 |
2.4146 |
1.3486 |
2.4962 |
3.3633 |
2.0430 |
2.0483 |
| S3 |
1.6822 |
2.8276 |
| 4.3905 |
2.6832 |
2.9834 |
3.6020 |
2.8404 |
2.4253 |
3.9864 |
| S4 |
2.8276 |
1.6822 |
4.3905 |
| 2.9834 |
2.6832 |
2.4253 |
3.9864 |
3.6020 |
2.8404 |
| N5 |
1.3486 |
2.4146 |
2.6832 |
2.9834 |
| 3.5950 |
1.0216 |
1.0139 |
3.8257 |
4.4446 |
| N6 |
2.4146 |
1.3486 |
2.9834 |
2.6832 |
3.5950 |
| 3.8257 |
4.4446 |
1.0216 |
1.0139 |
| H7 |
2.0430 |
2.4962 |
3.6020 |
2.4253 |
1.0216 |
3.8257 |
| 1.7806 |
4.2937 |
4.5131 |
| H8 |
2.0483 |
3.3633 |
2.8404 |
3.9864 |
1.0139 |
4.4446 |
1.7806 |
| 4.5131 |
5.3517 |
| H9 |
2.4962 |
2.0430 |
2.4253 |
3.6020 |
3.8257 |
1.0216 |
4.2937 |
4.5131 |
| 1.7806 |
| H10 |
3.3633 |
2.0483 |
3.9864 |
2.8404 |
4.4446 |
1.0139 |
4.5131 |
5.3517 |
1.7806 |
|
Maximum atom distance is 5.3517Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.584 |
|
C1 |
C2 |
N6 |
113.208 |
|
C2 |
C1 |
S3 |
122.584 |
|
C2 |
C1 |
N5 |
113.208 |
|
S3 |
C1 |
N5 |
124.208 |
|
S4 |
C2 |
N6 |
124.208 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.421 |
|
C1 |
N5 |
H8 |
119.548 |
|
C2 |
N6 |
H9 |
118.421 |
|
C2 |
N6 |
H10 |
119.548 |
|
H7 |
N5 |
H8 |
122.031 |
|
H9 |
N6 |
H10 |
122.031 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.