|
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
CCD/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0446 |
0.7658 |
0.0000 |
|
0.6766 |
0.3616 |
0.0000 |
| C2 |
0.0446 |
-0.7658 |
0.0000 |
|
-0.6766 |
-0.3616 |
0.0000 |
| S3 |
1.2954 |
1.7393 |
0.0000 |
|
0.8077 |
2.0127 |
0.0000 |
| S4 |
-1.2954 |
-1.7393 |
0.0000 |
|
-0.8077 |
-2.0127 |
0.0000 |
| N5 |
-1.2954 |
1.2207 |
0.0000 |
|
1.7173 |
-0.4680 |
0.0000 |
| N6 |
1.2954 |
-1.2207 |
0.0000 |
|
-1.7173 |
0.4680 |
0.0000 |
| H7 |
-2.0607 |
0.5627 |
0.0000 |
|
1.5553 |
-1.4642 |
0.0000 |
| H8 |
-1.4612 |
2.2112 |
0.0000 |
|
2.6488 |
-0.0925 |
0.0000 |
| H9 |
2.0607 |
-0.5627 |
0.0000 |
|
-1.5553 |
1.4642 |
0.0000 |
| H10 |
1.4612 |
-2.2112 |
0.0000 |
|
-2.6488 |
0.0925 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5343 |
1.6562 |
2.8000 |
1.3310 |
2.3962 |
2.0263 |
2.0238 |
2.4894 |
3.3362 |
| C2 |
1.5343 |
| 2.8000 |
1.6562 |
2.3962 |
1.3310 |
2.4894 |
3.3362 |
2.0263 |
2.0238 |
| S3 |
1.6562 |
2.8000 |
| 4.3374 |
2.6422 |
2.9600 |
3.5564 |
2.7967 |
2.4258 |
3.9540 |
| S4 |
2.8000 |
1.6562 |
4.3374 |
| 2.9600 |
2.6422 |
2.4258 |
3.9540 |
3.5564 |
2.7967 |
| N5 |
1.3310 |
2.3962 |
2.6422 |
2.9600 |
| 3.5599 |
1.0092 |
1.0043 |
3.8005 |
4.4019 |
| N6 |
2.3962 |
1.3310 |
2.9600 |
2.6422 |
3.5599 |
| 3.8005 |
4.4019 |
1.0092 |
1.0043 |
| H7 |
2.0263 |
2.4894 |
3.5564 |
2.4258 |
1.0092 |
3.8005 |
| 1.7542 |
4.2722 |
4.4830 |
| H8 |
2.0238 |
3.3362 |
2.7967 |
3.9540 |
1.0043 |
4.4019 |
1.7542 |
| 4.4830 |
5.3007 |
| H9 |
2.4894 |
2.0263 |
2.4258 |
3.5564 |
3.8005 |
1.0092 |
4.2722 |
4.4830 |
| 1.7542 |
| H10 |
3.3362 |
2.0238 |
3.9540 |
2.7967 |
4.4019 |
1.0043 |
4.4830 |
5.3007 |
1.7542 |
|
Maximum atom distance is 5.3007Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.666 |
|
C1 |
C2 |
N6 |
113.313 |
|
C2 |
C1 |
S3 |
122.666 |
|
C2 |
C1 |
N5 |
113.313 |
|
S3 |
C1 |
N5 |
124.021 |
|
S4 |
C2 |
N6 |
124.021 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.326 |
|
C1 |
N5 |
H8 |
119.481 |
|
C2 |
N6 |
H9 |
119.326 |
|
C2 |
N6 |
H10 |
119.481 |
|
H7 |
N5 |
H8 |
121.194 |
|
H9 |
N6 |
H10 |
121.194 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.