|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0632 |
0.7594 |
0.0000 |
|
0.6807 |
0.3425 |
0.0000 |
| C2 |
0.0632 |
-0.7594 |
0.0000 |
|
-0.6807 |
-0.3425 |
0.0000 |
| S3 |
1.3193 |
1.7975 |
0.0000 |
|
0.8444 |
2.0636 |
0.0000 |
| S4 |
-1.3193 |
-1.7975 |
0.0000 |
|
-0.8444 |
-2.0636 |
0.0000 |
| N5 |
-1.3193 |
1.2225 |
0.0000 |
|
1.7314 |
-0.4871 |
0.0000 |
| N6 |
1.3193 |
-1.2225 |
0.0000 |
|
-1.7314 |
0.4871 |
0.0000 |
| H7 |
-2.1008 |
0.5751 |
0.0000 |
|
1.5872 |
-1.4915 |
0.0000 |
| H8 |
-1.4848 |
2.2180 |
0.0000 |
|
2.6669 |
-0.1085 |
0.0000 |
| H9 |
2.1008 |
-0.5751 |
0.0000 |
|
-1.5872 |
1.4915 |
0.0000 |
| H10 |
1.4848 |
-2.2180 |
0.0000 |
|
-2.6669 |
0.1085 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5241 |
1.7289 |
2.8488 |
1.3387 |
2.4164 |
2.0459 |
2.0367 |
2.5424 |
3.3558 |
| C2 |
1.5241 |
| 2.8488 |
1.7289 |
2.4164 |
1.3387 |
2.5424 |
3.3558 |
2.0459 |
2.0367 |
| S3 |
1.7289 |
2.8488 |
| 4.4594 |
2.7005 |
3.0200 |
3.6320 |
2.8354 |
2.4981 |
4.0189 |
| S4 |
2.8488 |
1.7289 |
4.4594 |
| 3.0200 |
2.7005 |
2.4981 |
4.0189 |
3.6320 |
2.8354 |
| N5 |
1.3387 |
2.4164 |
2.7005 |
3.0200 |
| 3.5972 |
1.0148 |
1.0092 |
3.8637 |
4.4384 |
| N6 |
2.4164 |
1.3387 |
3.0200 |
2.7005 |
3.5972 |
| 3.8637 |
4.4384 |
1.0148 |
1.0092 |
| H7 |
2.0459 |
2.5424 |
3.6320 |
2.4981 |
1.0148 |
3.8637 |
| 1.7545 |
4.3562 |
4.5450 |
| H8 |
2.0367 |
3.3558 |
2.8354 |
4.0189 |
1.0092 |
4.4384 |
1.7545 |
| 4.5450 |
5.3381 |
| H9 |
2.5424 |
2.0459 |
2.4981 |
3.6320 |
3.8637 |
1.0148 |
4.3562 |
4.5450 |
| 1.7545 |
| H10 |
3.3558 |
2.0367 |
4.0189 |
2.8354 |
4.4384 |
1.0092 |
4.5450 |
5.3381 |
1.7545 |
|
Maximum atom distance is 5.3381Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.145 |
|
C1 |
C2 |
N6 |
114.993 |
|
C2 |
C1 |
S3 |
122.145 |
|
C2 |
C1 |
N5 |
114.993 |
|
S3 |
C1 |
N5 |
122.861 |
|
S4 |
C2 |
N6 |
122.861 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.129 |
|
C1 |
N5 |
H8 |
119.673 |
|
C2 |
N6 |
H9 |
120.129 |
|
C2 |
N6 |
H10 |
119.673 |
|
H7 |
N5 |
H8 |
120.198 |
|
H9 |
N6 |
H10 |
120.198 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.