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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
MP3=FULL/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0482 |
0.7629 |
0.0000 |
|
0.6756 |
0.3577 |
0.0000 |
| C2 |
0.0482 |
-0.7629 |
0.0000 |
|
-0.6756 |
-0.3577 |
0.0000 |
| S3 |
1.2954 |
1.7372 |
0.0000 |
|
0.8040 |
2.0124 |
0.0000 |
| S4 |
-1.2954 |
-1.7372 |
0.0000 |
|
-0.8040 |
-2.0124 |
0.0000 |
| N5 |
-1.2954 |
1.2153 |
0.0000 |
|
1.7132 |
-0.4692 |
0.0000 |
| N6 |
1.2954 |
-1.2153 |
0.0000 |
|
-1.7132 |
0.4692 |
0.0000 |
| H7 |
-2.0544 |
0.5505 |
0.0000 |
|
1.5431 |
-1.4637 |
0.0000 |
| H8 |
-1.4642 |
2.2034 |
0.0000 |
|
2.6437 |
-0.0966 |
0.0000 |
| H9 |
2.0544 |
-0.5505 |
0.0000 |
|
-1.5431 |
1.4637 |
0.0000 |
| H10 |
1.4642 |
-2.2034 |
0.0000 |
|
-2.6437 |
0.0966 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5288 |
1.6597 |
2.7940 |
1.3268 |
2.3913 |
2.0175 |
2.0199 |
2.4791 |
3.3295 |
| C2 |
1.5288 |
| 2.7940 |
1.6597 |
2.3913 |
1.3268 |
2.4791 |
3.3295 |
2.0175 |
2.0199 |
| S3 |
1.6597 |
2.7940 |
| 4.3341 |
2.6429 |
2.9525 |
3.5538 |
2.7987 |
2.4104 |
3.9442 |
| S4 |
2.7940 |
1.6597 |
4.3341 |
| 2.9525 |
2.6429 |
2.4104 |
3.9442 |
3.5538 |
2.7987 |
| N5 |
1.3268 |
2.3913 |
2.6429 |
2.9525 |
| 3.5525 |
1.0090 |
1.0024 |
3.7868 |
4.3935 |
| N6 |
2.3913 |
1.3268 |
2.9525 |
2.6429 |
3.5525 |
| 3.7868 |
4.3935 |
1.0090 |
1.0024 |
| H7 |
2.0175 |
2.4791 |
3.5538 |
2.4104 |
1.0090 |
3.7868 |
| 1.7551 |
4.2538 |
4.4682 |
| H8 |
2.0199 |
3.3295 |
2.7987 |
3.9442 |
1.0024 |
4.3935 |
1.7551 |
| 4.4682 |
5.2910 |
| H9 |
2.4791 |
2.0175 |
2.4104 |
3.5538 |
3.7868 |
1.0090 |
4.2538 |
4.4682 |
| 1.7551 |
| H10 |
3.3295 |
2.0199 |
3.9442 |
2.7987 |
4.3935 |
1.0024 |
4.4682 |
5.2910 |
1.7551 |
|
Maximum atom distance is 5.2910Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.337 |
|
C1 |
C2 |
N6 |
113.551 |
|
C2 |
C1 |
S3 |
122.337 |
|
C2 |
C1 |
N5 |
113.551 |
|
S3 |
C1 |
N5 |
124.112 |
|
S4 |
C2 |
N6 |
124.112 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.849 |
|
C1 |
N5 |
H8 |
119.631 |
|
C2 |
N6 |
H9 |
118.849 |
|
C2 |
N6 |
H10 |
119.631 |
|
H7 |
N5 |
H8 |
121.521 |
|
H9 |
N6 |
H10 |
121.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.