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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
MP2=FULL/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0470 |
0.7757 |
0.0000 |
|
0.6861 |
0.3650 |
0.0000 |
| C2 |
0.0470 |
-0.7757 |
0.0000 |
|
-0.6861 |
-0.3650 |
0.0000 |
| S3 |
1.3085 |
1.7453 |
0.0000 |
|
0.8051 |
2.0273 |
0.0000 |
| S4 |
-1.3085 |
-1.7453 |
0.0000 |
|
-0.8051 |
-2.0273 |
0.0000 |
| N5 |
-1.3085 |
1.2305 |
0.0000 |
|
1.7327 |
-0.4735 |
0.0000 |
| N6 |
1.3085 |
-1.2305 |
0.0000 |
|
-1.7327 |
0.4735 |
0.0000 |
| H7 |
-2.0776 |
0.5560 |
0.0000 |
|
1.5591 |
-1.4815 |
0.0000 |
| H8 |
-1.4824 |
2.2312 |
0.0000 |
|
2.6769 |
-0.0992 |
0.0000 |
| H9 |
2.0776 |
-0.5560 |
0.0000 |
|
-1.5591 |
1.4815 |
0.0000 |
| H10 |
1.4824 |
-2.2312 |
0.0000 |
|
-2.6769 |
0.0992 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5543 |
1.6665 |
2.8190 |
1.3410 |
2.4212 |
2.0425 |
2.0442 |
2.5075 |
3.3735 |
| C2 |
1.5543 |
| 2.8190 |
1.6665 |
2.4212 |
1.3410 |
2.5075 |
3.3735 |
2.0425 |
2.0442 |
| S3 |
1.6665 |
2.8190 |
| 4.3627 |
2.6672 |
2.9757 |
3.5889 |
2.8329 |
2.4264 |
3.9802 |
| S4 |
2.8190 |
1.6665 |
4.3627 |
| 2.9757 |
2.6672 |
2.4264 |
3.9802 |
3.5889 |
2.8329 |
| N5 |
1.3410 |
2.4212 |
2.6672 |
2.9757 |
| 3.5924 |
1.0229 |
1.0157 |
3.8285 |
4.4466 |
| N6 |
2.4212 |
1.3410 |
2.9757 |
2.6672 |
3.5924 |
| 3.8285 |
4.4466 |
1.0229 |
1.0157 |
| H7 |
2.0425 |
2.5075 |
3.5889 |
2.4264 |
1.0229 |
3.8285 |
| 1.7778 |
4.3015 |
4.5213 |
| H8 |
2.0442 |
3.3735 |
2.8329 |
3.9802 |
1.0157 |
4.4466 |
1.7778 |
| 4.5213 |
5.3574 |
| H9 |
2.5075 |
2.0425 |
2.4264 |
3.5889 |
3.8285 |
1.0229 |
4.3015 |
4.5213 |
| 1.7778 |
| H10 |
3.3735 |
2.0442 |
3.9802 |
2.8329 |
4.4466 |
1.0157 |
4.5213 |
5.3574 |
1.7778 |
|
Maximum atom distance is 5.3574Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.109 |
|
C1 |
C2 |
N6 |
113.286 |
|
C2 |
C1 |
S3 |
122.109 |
|
C2 |
C1 |
N5 |
113.286 |
|
S3 |
C1 |
N5 |
124.604 |
|
S4 |
C2 |
N6 |
124.604 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.928 |
|
C1 |
N5 |
H8 |
119.677 |
|
C2 |
N6 |
H9 |
118.928 |
|
C2 |
N6 |
H10 |
119.677 |
|
H7 |
N5 |
H8 |
121.395 |
|
H9 |
N6 |
H10 |
121.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.