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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
TPSSh/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0481 |
0.7642 |
0.0000 |
|
0.6735 |
0.3643 |
0.0000 |
| C2 |
0.0481 |
-0.7642 |
0.0000 |
|
-0.6735 |
-0.3643 |
0.0000 |
| S3 |
1.3008 |
1.7462 |
0.0000 |
|
0.7912 |
2.0286 |
0.0000 |
| S4 |
-1.3008 |
-1.7462 |
0.0000 |
|
-0.7912 |
-2.0286 |
0.0000 |
| N5 |
-1.3008 |
1.2110 |
0.0000 |
|
1.7164 |
-0.4610 |
0.0000 |
| N6 |
1.3008 |
-1.2110 |
0.0000 |
|
-1.7164 |
0.4610 |
0.0000 |
| H7 |
-2.0610 |
0.5355 |
0.0000 |
|
1.5466 |
-1.4638 |
0.0000 |
| H8 |
-1.4840 |
2.2019 |
0.0000 |
|
2.6537 |
-0.0911 |
0.0000 |
| H9 |
2.0610 |
-0.5355 |
0.0000 |
|
-1.5466 |
1.4638 |
0.0000 |
| H10 |
1.4840 |
-2.2019 |
0.0000 |
|
-2.6537 |
0.0911 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5315 |
1.6684 |
2.8056 |
1.3300 |
2.3919 |
2.0259 |
2.0319 |
2.4774 |
3.3384 |
| C2 |
1.5315 |
| 2.8056 |
1.6684 |
2.3919 |
1.3300 |
2.4774 |
3.3384 |
2.0259 |
2.0319 |
| S3 |
1.6684 |
2.8056 |
| 4.3549 |
2.6560 |
2.9573 |
3.5732 |
2.8218 |
2.4050 |
3.9524 |
| S4 |
2.8056 |
1.6684 |
4.3549 |
| 2.9573 |
2.6560 |
2.4050 |
3.9524 |
3.5732 |
2.8218 |
| N5 |
1.3300 |
2.3919 |
2.6560 |
2.9573 |
| 3.5545 |
1.0170 |
1.0077 |
3.7884 |
4.4049 |
| N6 |
2.3919 |
1.3300 |
2.9573 |
2.6560 |
3.5545 |
| 3.7884 |
4.4049 |
1.0170 |
1.0077 |
| H7 |
2.0259 |
2.4774 |
3.5732 |
2.4050 |
1.0170 |
3.7884 |
| 1.7635 |
4.2589 |
4.4789 |
| H8 |
2.0319 |
3.3384 |
2.8218 |
3.9524 |
1.0077 |
4.4049 |
1.7635 |
| 4.4789 |
5.3106 |
| H9 |
2.4774 |
2.0259 |
2.4050 |
3.5732 |
3.7884 |
1.0170 |
4.2589 |
4.4789 |
| 1.7635 |
| H10 |
3.3384 |
2.0319 |
3.9524 |
2.8218 |
4.4049 |
1.0077 |
4.4789 |
5.3106 |
1.7635 |
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Maximum atom distance is 5.3106Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.455 |
|
C1 |
C2 |
N6 |
113.231 |
|
C2 |
C1 |
S3 |
122.455 |
|
C2 |
C1 |
N5 |
113.231 |
|
S3 |
C1 |
N5 |
124.314 |
|
S4 |
C2 |
N6 |
124.314 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.746 |
|
C1 |
N5 |
H8 |
120.105 |
|
C2 |
N6 |
H9 |
118.746 |
|
C2 |
N6 |
H10 |
120.105 |
|
H7 |
N5 |
H8 |
121.148 |
|
H9 |
N6 |
H10 |
121.148 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.