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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
wB97X-D/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0617 |
0.7574 |
0.0000 |
|
0.6768 |
0.3455 |
0.0000 |
| C2 |
0.0617 |
-0.7574 |
0.0000 |
|
-0.6768 |
-0.3455 |
0.0000 |
| S3 |
1.3108 |
1.7750 |
0.0000 |
|
0.8214 |
2.0479 |
0.0000 |
| S4 |
-1.3108 |
-1.7750 |
0.0000 |
|
-0.8214 |
-2.0479 |
0.0000 |
| N5 |
-1.3108 |
1.2129 |
0.0000 |
|
1.7207 |
-0.4778 |
0.0000 |
| N6 |
1.3108 |
-1.2129 |
0.0000 |
|
-1.7207 |
0.4778 |
0.0000 |
| H7 |
-2.0835 |
0.5548 |
0.0000 |
|
1.5669 |
-1.4811 |
0.0000 |
| H8 |
-1.4826 |
2.2052 |
0.0000 |
|
2.6553 |
-0.1026 |
0.0000 |
| H9 |
2.0835 |
-0.5548 |
0.0000 |
|
-1.5669 |
1.4811 |
0.0000 |
| H10 |
1.4826 |
-2.2052 |
0.0000 |
|
-2.6553 |
0.1026 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5198 |
1.7085 |
2.8237 |
1.3296 |
2.4012 |
2.0319 |
2.0286 |
2.5147 |
3.3409 |
| C2 |
1.5198 |
| 2.8237 |
1.7085 |
2.4012 |
1.3296 |
2.5147 |
3.3409 |
2.0319 |
2.0286 |
| S3 |
1.7085 |
2.8237 |
| 4.4130 |
2.6811 |
2.9879 |
3.6069 |
2.8263 |
2.4546 |
3.9839 |
| S4 |
2.8237 |
1.7085 |
4.4130 |
| 2.9879 |
2.6811 |
2.4546 |
3.9839 |
3.6069 |
2.8263 |
| N5 |
1.3296 |
2.4012 |
2.6811 |
2.9879 |
| 3.5717 |
1.0149 |
1.0071 |
3.8270 |
4.4143 |
| N6 |
2.4012 |
1.3296 |
2.9879 |
2.6811 |
3.5717 |
| 3.8270 |
4.4143 |
1.0149 |
1.0071 |
| H7 |
2.0319 |
2.5147 |
3.6069 |
2.4546 |
1.0149 |
3.8270 |
| 1.7563 |
4.3122 |
4.5094 |
| H8 |
2.0286 |
3.3409 |
2.8263 |
3.9839 |
1.0071 |
4.4143 |
1.7563 |
| 4.5094 |
5.3145 |
| H9 |
2.5147 |
2.0319 |
2.4546 |
3.6069 |
3.8270 |
1.0149 |
4.3122 |
4.5094 |
| 1.7563 |
| H10 |
3.3409 |
2.0286 |
3.9839 |
2.8263 |
4.4143 |
1.0071 |
4.5094 |
5.3145 |
1.7563 |
|
Maximum atom distance is 5.3145Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.901 |
|
C1 |
C2 |
N6 |
114.690 |
|
C2 |
C1 |
S3 |
121.901 |
|
C2 |
C1 |
N5 |
114.690 |
|
S3 |
C1 |
N5 |
123.409 |
|
S4 |
C2 |
N6 |
123.409 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.546 |
|
C1 |
N5 |
H8 |
119.861 |
|
C2 |
N6 |
H9 |
119.546 |
|
C2 |
N6 |
H10 |
119.861 |
|
H7 |
N5 |
H8 |
120.594 |
|
H9 |
N6 |
H10 |
120.594 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.