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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
CCSD(T)/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0449 |
0.7667 |
0.0000 |
|
0.6772 |
0.3623 |
0.0000 |
| C2 |
0.0449 |
-0.7667 |
0.0000 |
|
-0.6772 |
-0.3623 |
0.0000 |
| S3 |
1.3016 |
1.7527 |
0.0000 |
|
0.8142 |
2.0256 |
0.0000 |
| S4 |
-1.3016 |
-1.7527 |
0.0000 |
|
-0.8142 |
-2.0256 |
0.0000 |
| N5 |
-1.3016 |
1.2231 |
0.0000 |
|
1.7229 |
-0.4707 |
0.0000 |
| N6 |
1.3016 |
-1.2231 |
0.0000 |
|
-1.7229 |
0.4707 |
0.0000 |
| H7 |
-2.0760 |
0.5612 |
0.0000 |
|
1.5633 |
-1.4767 |
0.0000 |
| H8 |
-1.4682 |
2.2229 |
0.0000 |
|
2.6625 |
-0.0902 |
0.0000 |
| H9 |
2.0760 |
-0.5612 |
0.0000 |
|
-1.5633 |
1.4767 |
0.0000 |
| H10 |
1.4682 |
-2.2229 |
0.0000 |
|
-2.6625 |
0.0902 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5361 |
1.6689 |
2.8155 |
1.3370 |
2.4026 |
2.0414 |
2.0362 |
2.5024 |
3.3508 |
| C2 |
1.5361 |
| 2.8155 |
1.6689 |
2.4026 |
1.3370 |
2.5024 |
3.3508 |
2.0414 |
2.0362 |
| S3 |
1.6689 |
2.8155 |
| 4.3663 |
2.6565 |
2.9758 |
3.5816 |
2.8095 |
2.4401 |
3.9791 |
| S4 |
2.8155 |
1.6689 |
4.3663 |
| 2.9758 |
2.6565 |
2.4401 |
3.9791 |
3.5816 |
2.8095 |
| N5 |
1.3370 |
2.4026 |
2.6565 |
2.9758 |
| 3.5721 |
1.0187 |
1.0136 |
3.8199 |
4.4212 |
| N6 |
2.4026 |
1.3370 |
2.9758 |
2.6565 |
3.5721 |
| 3.8199 |
4.4212 |
1.0187 |
1.0136 |
| H7 |
2.0414 |
2.5024 |
3.5816 |
2.4401 |
1.0187 |
3.8199 |
| 1.7693 |
4.3010 |
4.5070 |
| H8 |
2.0362 |
3.3508 |
2.8095 |
3.9791 |
1.0136 |
4.4212 |
1.7693 |
| 4.5070 |
5.3281 |
| H9 |
2.5024 |
2.0414 |
2.4401 |
3.5816 |
3.8199 |
1.0187 |
4.3010 |
4.5070 |
| 1.7693 |
| H10 |
3.3508 |
2.0362 |
3.9791 |
2.8095 |
4.4212 |
1.0136 |
4.5070 |
5.3281 |
1.7693 |
|
Maximum atom distance is 5.3281Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.858 |
|
C1 |
C2 |
N6 |
113.311 |
|
C2 |
C1 |
S3 |
122.858 |
|
C2 |
C1 |
N5 |
113.311 |
|
S3 |
C1 |
N5 |
123.831 |
|
S4 |
C2 |
N6 |
123.831 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.525 |
|
C1 |
N5 |
H8 |
119.418 |
|
C2 |
N6 |
H9 |
119.525 |
|
C2 |
N6 |
H10 |
119.418 |
|
H7 |
N5 |
H8 |
121.057 |
|
H9 |
N6 |
H10 |
121.057 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.