|
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
MP2/CEP-121G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0404 |
0.7698 |
0.0000 |
|
0.6778 |
0.3672 |
0.0000 |
| C2 |
0.0404 |
-0.7698 |
0.0000 |
|
-0.6778 |
-0.3672 |
0.0000 |
| S3 |
1.3078 |
1.7503 |
0.0000 |
|
0.8106 |
2.0290 |
0.0000 |
| S4 |
-1.3078 |
-1.7503 |
0.0000 |
|
-0.8106 |
-2.0290 |
0.0000 |
| N5 |
-1.3078 |
1.2291 |
0.0000 |
|
1.7310 |
-0.4742 |
0.0000 |
| N6 |
1.3078 |
-1.2291 |
0.0000 |
|
-1.7310 |
0.4742 |
0.0000 |
| H7 |
-2.0781 |
0.5620 |
0.0000 |
|
1.5639 |
-1.4794 |
0.0000 |
| H8 |
-1.4750 |
2.2287 |
0.0000 |
|
2.6709 |
-0.0951 |
0.0000 |
| H9 |
2.0781 |
-0.5620 |
0.0000 |
|
-1.5639 |
1.4794 |
0.0000 |
| H10 |
1.4750 |
-2.2287 |
0.0000 |
|
-2.6709 |
0.0951 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5418 |
1.6671 |
2.8209 |
1.3480 |
2.4111 |
2.0482 |
2.0460 |
2.5024 |
3.3597 |
| C2 |
1.5418 |
| 2.8209 |
1.6671 |
2.4111 |
1.3480 |
2.5024 |
3.3597 |
2.0482 |
2.0460 |
| S3 |
1.6671 |
2.8209 |
| 4.3699 |
2.6671 |
2.9794 |
3.5884 |
2.8236 |
2.4373 |
3.9826 |
| S4 |
2.8209 |
1.6671 |
4.3699 |
| 2.9794 |
2.6671 |
2.4373 |
3.9826 |
3.5884 |
2.8236 |
| N5 |
1.3480 |
2.4111 |
2.6671 |
2.9794 |
| 3.5895 |
1.0190 |
1.0135 |
3.8305 |
4.4385 |
| N6 |
2.4111 |
1.3480 |
2.9794 |
2.6671 |
3.5895 |
| 3.8305 |
4.4385 |
1.0190 |
1.0135 |
| H7 |
2.0482 |
2.5024 |
3.5884 |
2.4373 |
1.0190 |
3.8305 |
| 1.7725 |
4.3055 |
4.5180 |
| H8 |
2.0460 |
3.3597 |
2.8236 |
3.9826 |
1.0135 |
4.4385 |
1.7725 |
| 4.5180 |
5.3452 |
| H9 |
2.5024 |
2.0482 |
2.4373 |
3.5884 |
3.8305 |
1.0190 |
4.3055 |
4.5180 |
| 1.7725 |
| H10 |
3.3597 |
2.0460 |
3.9826 |
2.8236 |
4.4385 |
1.0135 |
4.5180 |
5.3452 |
1.7725 |
|
Maximum atom distance is 5.3452Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
123.020 |
|
C1 |
C2 |
N6 |
112.927 |
|
C2 |
C1 |
S3 |
123.020 |
|
C2 |
C1 |
N5 |
112.927 |
|
S3 |
C1 |
N5 |
124.053 |
|
S4 |
C2 |
N6 |
124.053 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.186 |
|
C1 |
N5 |
H8 |
119.413 |
|
C2 |
N6 |
H9 |
119.186 |
|
C2 |
N6 |
H10 |
119.413 |
|
H7 |
N5 |
H8 |
121.402 |
|
H9 |
N6 |
H10 |
121.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.