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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
MP2/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0470 |
0.7763 |
0.0000 |
|
0.6866 |
0.3653 |
0.0000 |
| C2 |
0.0470 |
-0.7763 |
0.0000 |
|
-0.6866 |
-0.3653 |
0.0000 |
| S3 |
1.3090 |
1.7464 |
0.0000 |
|
0.8059 |
2.0283 |
0.0000 |
| S4 |
-1.3090 |
-1.7464 |
0.0000 |
|
-0.8059 |
-2.0283 |
0.0000 |
| N5 |
-1.3090 |
1.2306 |
0.0000 |
|
1.7330 |
-0.4738 |
0.0000 |
| N6 |
1.3090 |
-1.2306 |
0.0000 |
|
-1.7330 |
0.4738 |
0.0000 |
| H7 |
-2.0779 |
0.5558 |
0.0000 |
|
1.5590 |
-1.4819 |
0.0000 |
| H8 |
-1.4833 |
2.2313 |
0.0000 |
|
2.6775 |
-0.0999 |
0.0000 |
| H9 |
2.0779 |
-0.5558 |
0.0000 |
|
-1.5590 |
1.4819 |
0.0000 |
| H10 |
1.4833 |
-2.2313 |
0.0000 |
|
-2.6775 |
0.0999 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5554 |
1.6672 |
2.8207 |
1.3413 |
2.4220 |
2.0428 |
2.0445 |
2.5079 |
3.3745 |
| C2 |
1.5554 |
| 2.8207 |
1.6672 |
2.4220 |
1.3413 |
2.5079 |
3.3745 |
2.0428 |
2.0445 |
| S3 |
1.6672 |
2.8207 |
| 4.3650 |
2.6683 |
2.9770 |
3.5900 |
2.8341 |
2.4272 |
3.9815 |
| S4 |
2.8207 |
1.6672 |
4.3650 |
| 2.9770 |
2.6683 |
2.4272 |
3.9815 |
3.5900 |
2.8341 |
| N5 |
1.3413 |
2.4220 |
2.6683 |
2.9770 |
| 3.5932 |
1.0230 |
1.0158 |
3.8291 |
4.4476 |
| N6 |
2.4220 |
1.3413 |
2.9770 |
2.6683 |
3.5932 |
| 3.8291 |
4.4476 |
1.0230 |
1.0158 |
| H7 |
2.0428 |
2.5079 |
3.5900 |
2.4272 |
1.0230 |
3.8291 |
| 1.7779 |
4.3019 |
4.5221 |
| H8 |
2.0445 |
3.3745 |
2.8341 |
3.9815 |
1.0158 |
4.4476 |
1.7779 |
| 4.5221 |
5.3586 |
| H9 |
2.5079 |
2.0428 |
2.4272 |
3.5900 |
3.8291 |
1.0230 |
4.3019 |
4.5221 |
| 1.7779 |
| H10 |
3.3745 |
2.0445 |
3.9815 |
2.8341 |
4.4476 |
1.0158 |
4.5221 |
5.3586 |
1.7779 |
|
Maximum atom distance is 5.3586Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.119 |
|
C1 |
C2 |
N6 |
113.261 |
|
C2 |
C1 |
S3 |
122.119 |
|
C2 |
C1 |
N5 |
113.261 |
|
S3 |
C1 |
N5 |
124.620 |
|
S4 |
C2 |
N6 |
124.620 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.932 |
|
C1 |
N5 |
H8 |
119.680 |
|
C2 |
N6 |
H9 |
118.932 |
|
C2 |
N6 |
H10 |
119.680 |
|
H7 |
N5 |
H8 |
121.388 |
|
H9 |
N6 |
H10 |
121.388 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.