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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
BLYP/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0493 |
0.7667 |
0.0000 |
|
0.6775 |
0.3622 |
0.0000 |
| C2 |
0.0493 |
-0.7667 |
0.0000 |
|
-0.6775 |
-0.3622 |
0.0000 |
| S3 |
1.3089 |
1.7572 |
0.0000 |
|
0.8033 |
2.0385 |
0.0000 |
| S4 |
-1.3089 |
-1.7572 |
0.0000 |
|
-0.8033 |
-2.0385 |
0.0000 |
| N5 |
-1.3089 |
1.2234 |
0.0000 |
|
1.7296 |
-0.4674 |
0.0000 |
| N6 |
1.3089 |
-1.2234 |
0.0000 |
|
-1.7296 |
0.4674 |
0.0000 |
| H7 |
-2.0699 |
0.5395 |
0.0000 |
|
1.5495 |
-1.4746 |
0.0000 |
| H8 |
-1.4846 |
2.2203 |
0.0000 |
|
2.6694 |
-0.0912 |
0.0000 |
| H9 |
2.0699 |
-0.5395 |
0.0000 |
|
-1.5495 |
1.4746 |
0.0000 |
| H10 |
1.4846 |
-2.2203 |
0.0000 |
|
-2.6694 |
0.0912 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5365 |
1.6810 |
2.8207 |
1.3398 |
2.4094 |
2.0333 |
2.0428 |
2.4894 |
3.3578 |
| C2 |
1.5365 |
| 2.8207 |
1.6810 |
2.4094 |
1.3398 |
2.4894 |
3.3578 |
2.0333 |
2.0428 |
| S3 |
1.6810 |
2.8207 |
| 4.3822 |
2.6717 |
2.9806 |
3.5915 |
2.8316 |
2.4195 |
3.9814 |
| S4 |
2.8207 |
1.6810 |
4.3822 |
| 2.9806 |
2.6717 |
2.4195 |
3.9814 |
3.5915 |
2.8316 |
| N5 |
1.3398 |
2.4094 |
2.6717 |
2.9806 |
| 3.5832 |
1.0231 |
1.0123 |
3.8110 |
4.4343 |
| N6 |
2.4094 |
1.3398 |
2.9806 |
2.6717 |
3.5832 |
| 3.8110 |
4.4343 |
1.0231 |
1.0123 |
| H7 |
2.0333 |
2.4894 |
3.5915 |
2.4195 |
1.0231 |
3.8110 |
| 1.7798 |
4.2781 |
4.5001 |
| H8 |
2.0428 |
3.3578 |
2.8316 |
3.9814 |
1.0123 |
4.4343 |
1.7798 |
| 4.5001 |
5.3419 |
| H9 |
2.4894 |
2.0333 |
2.4195 |
3.5915 |
3.8110 |
1.0231 |
4.2781 |
4.5001 |
| 1.7798 |
| H10 |
3.3578 |
2.0428 |
3.9814 |
2.8316 |
4.4343 |
1.0123 |
4.5001 |
5.3419 |
1.7798 |
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Maximum atom distance is 5.3419Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.422 |
|
C1 |
C2 |
N6 |
113.611 |
|
C2 |
C1 |
S3 |
122.422 |
|
C2 |
C1 |
N5 |
113.611 |
|
S3 |
C1 |
N5 |
123.967 |
|
S4 |
C2 |
N6 |
123.967 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.125 |
|
C1 |
N5 |
H8 |
119.926 |
|
C2 |
N6 |
H9 |
118.125 |
|
C2 |
N6 |
H10 |
119.926 |
|
H7 |
N5 |
H8 |
121.949 |
|
H9 |
N6 |
H10 |
121.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.