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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
B3LYPultrafine/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0484 |
0.7656 |
0.0000 |
|
0.6777 |
0.3595 |
0.0000 |
| C2 |
0.0484 |
-0.7656 |
0.0000 |
|
-0.6777 |
-0.3595 |
0.0000 |
| S3 |
1.3018 |
1.7488 |
0.0000 |
|
0.8088 |
2.0245 |
0.0000 |
| S4 |
-1.3018 |
-1.7488 |
0.0000 |
|
-0.8088 |
-2.0245 |
0.0000 |
| N5 |
-1.3018 |
1.2228 |
0.0000 |
|
1.7233 |
-0.4693 |
0.0000 |
| N6 |
1.3018 |
-1.2228 |
0.0000 |
|
-1.7233 |
0.4693 |
0.0000 |
| H7 |
-2.0679 |
0.5528 |
0.0000 |
|
1.5533 |
-1.4728 |
0.0000 |
| H8 |
-1.4725 |
2.2174 |
0.0000 |
|
2.6602 |
-0.0943 |
0.0000 |
| H9 |
2.0679 |
-0.5528 |
0.0000 |
|
-1.5533 |
1.4728 |
0.0000 |
| H10 |
1.4725 |
-2.2174 |
0.0000 |
|
-2.6602 |
0.0943 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5343 |
1.6702 |
2.8095 |
1.3342 |
2.4035 |
2.0307 |
2.0337 |
2.4934 |
3.3484 |
| C2 |
1.5343 |
| 2.8095 |
1.6702 |
2.4035 |
1.3342 |
2.4934 |
3.3484 |
2.0307 |
2.0337 |
| S3 |
1.6702 |
2.8095 |
| 4.3602 |
2.6562 |
2.9716 |
3.5756 |
2.8136 |
2.4258 |
3.9698 |
| S4 |
2.8095 |
1.6702 |
4.3602 |
| 2.9716 |
2.6562 |
2.4258 |
3.9698 |
3.5756 |
2.8136 |
| N5 |
1.3342 |
2.4035 |
2.6562 |
2.9716 |
| 3.5720 |
1.0177 |
1.0092 |
3.8089 |
4.4195 |
| N6 |
2.4035 |
1.3342 |
2.9716 |
2.6562 |
3.5720 |
| 3.8089 |
4.4195 |
1.0177 |
1.0092 |
| H7 |
2.0307 |
2.4934 |
3.5756 |
2.4258 |
1.0177 |
3.8089 |
| 1.7678 |
4.2811 |
4.4955 |
| H8 |
2.0337 |
3.3484 |
2.8136 |
3.9698 |
1.0092 |
4.4195 |
1.7678 |
| 4.4955 |
5.3237 |
| H9 |
2.4934 |
2.0307 |
2.4258 |
3.5756 |
3.8089 |
1.0177 |
4.2811 |
4.4955 |
| 1.7678 |
| H10 |
3.3484 |
2.0337 |
3.9698 |
2.8136 |
4.4195 |
1.0092 |
4.4955 |
5.3237 |
1.7678 |
|
Maximum atom distance is 5.3237Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.444 |
|
C1 |
C2 |
N6 |
113.655 |
|
C2 |
C1 |
S3 |
122.444 |
|
C2 |
C1 |
N5 |
113.655 |
|
S3 |
C1 |
N5 |
123.901 |
|
S4 |
C2 |
N6 |
123.901 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.792 |
|
C1 |
N5 |
H8 |
119.781 |
|
C2 |
N6 |
H9 |
118.792 |
|
C2 |
N6 |
H10 |
119.781 |
|
H7 |
N5 |
H8 |
121.427 |
|
H9 |
N6 |
H10 |
121.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.