|
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/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0436 |
0.7635 |
0.0000 |
|
0.6740 |
0.3613 |
0.0000 |
| C2 |
0.0436 |
-0.7635 |
0.0000 |
|
-0.6740 |
-0.3613 |
0.0000 |
| S3 |
1.2946 |
1.7337 |
0.0000 |
|
0.8032 |
2.0092 |
0.0000 |
| S4 |
-1.2946 |
-1.7337 |
0.0000 |
|
-0.8032 |
-2.0092 |
0.0000 |
| N5 |
-1.2946 |
1.2244 |
0.0000 |
|
1.7201 |
-0.4652 |
0.0000 |
| N6 |
1.2946 |
-1.2244 |
0.0000 |
|
-1.7201 |
0.4652 |
0.0000 |
| H7 |
-2.0621 |
0.5705 |
0.0000 |
|
1.5629 |
-1.4612 |
0.0000 |
| H8 |
-1.4591 |
2.2137 |
0.0000 |
|
2.6498 |
-0.0892 |
0.0000 |
| H9 |
2.0621 |
-0.5705 |
0.0000 |
|
-1.5629 |
1.4612 |
0.0000 |
| H10 |
1.4591 |
-2.2137 |
0.0000 |
|
-2.6498 |
0.0892 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5295 |
1.6530 |
2.7930 |
1.3332 |
2.3964 |
2.0276 |
2.0265 |
2.4927 |
3.3350 |
| C2 |
1.5295 |
| 2.7930 |
1.6530 |
2.3964 |
1.3332 |
2.4927 |
3.3350 |
2.0276 |
2.0265 |
| S3 |
1.6530 |
2.7930 |
| 4.3275 |
2.6388 |
2.9581 |
3.5525 |
2.7952 |
2.4287 |
3.9509 |
| S4 |
2.7930 |
1.6530 |
4.3275 |
| 2.9581 |
2.6388 |
2.4287 |
3.9509 |
3.5525 |
2.7952 |
| N5 |
1.3332 |
2.3964 |
2.6388 |
2.9581 |
| 3.5638 |
1.0082 |
1.0029 |
3.8064 |
4.4049 |
| N6 |
2.3964 |
1.3332 |
2.9581 |
2.6388 |
3.5638 |
| 3.8064 |
4.4049 |
1.0082 |
1.0029 |
| H7 |
2.0276 |
2.4927 |
3.5525 |
2.4287 |
1.0082 |
3.8064 |
| 1.7503 |
4.2791 |
4.4890 |
| H8 |
2.0265 |
3.3350 |
2.7952 |
3.9509 |
1.0029 |
4.4049 |
1.7503 |
| 4.4890 |
5.3027 |
| H9 |
2.4927 |
2.0276 |
2.4287 |
3.5525 |
3.8064 |
1.0082 |
4.2791 |
4.4890 |
| 1.7503 |
| H10 |
3.3350 |
2.0265 |
3.9509 |
2.7952 |
4.4049 |
1.0029 |
4.4890 |
5.3027 |
1.7503 |
|
Maximum atom distance is 5.3027Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.670 |
|
C1 |
C2 |
N6 |
113.498 |
|
C2 |
C1 |
S3 |
122.670 |
|
C2 |
C1 |
N5 |
113.498 |
|
S3 |
C1 |
N5 |
123.832 |
|
S4 |
C2 |
N6 |
123.832 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.344 |
|
C1 |
N5 |
H8 |
119.667 |
|
C2 |
N6 |
H9 |
119.344 |
|
C2 |
N6 |
H10 |
119.667 |
|
H7 |
N5 |
H8 |
120.989 |
|
H9 |
N6 |
H10 |
120.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.