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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
MP2/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0445 |
0.7620 |
0.0000 |
|
0.6698 |
0.3660 |
0.0000 |
| C2 |
0.0445 |
-0.7620 |
0.0000 |
|
-0.6698 |
-0.3660 |
0.0000 |
| S3 |
1.2967 |
1.7280 |
0.0000 |
|
0.7786 |
2.0153 |
0.0000 |
| S4 |
-1.2967 |
-1.7280 |
0.0000 |
|
-0.7786 |
-2.0153 |
0.0000 |
| N5 |
-1.2967 |
1.2097 |
0.0000 |
|
1.7130 |
-0.4588 |
0.0000 |
| N6 |
1.2967 |
-1.2097 |
0.0000 |
|
-1.7130 |
0.4588 |
0.0000 |
| H7 |
-2.0505 |
0.5311 |
0.0000 |
|
1.5368 |
-1.4577 |
0.0000 |
| H8 |
-1.4704 |
2.2014 |
0.0000 |
|
2.6461 |
-0.0807 |
0.0000 |
| H9 |
2.0505 |
-0.5311 |
0.0000 |
|
-1.5368 |
1.4577 |
0.0000 |
| H10 |
1.4704 |
-2.2014 |
0.0000 |
|
-2.6461 |
0.0807 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5266 |
1.6528 |
2.7872 |
1.3298 |
2.3846 |
2.0193 |
2.0261 |
2.4619 |
3.3282 |
| C2 |
1.5266 |
| 2.7872 |
1.6528 |
2.3846 |
1.3298 |
2.4619 |
3.3282 |
2.0193 |
2.0261 |
| S3 |
1.6528 |
2.7872 |
| 4.3209 |
2.6447 |
2.9377 |
3.5548 |
2.8073 |
2.3815 |
3.9333 |
| S4 |
2.7872 |
1.6528 |
4.3209 |
| 2.9377 |
2.6447 |
2.3815 |
3.9333 |
3.5548 |
2.8073 |
| N5 |
1.3298 |
2.3846 |
2.6447 |
2.9377 |
| 3.5467 |
1.0143 |
1.0068 |
3.7728 |
4.3923 |
| N6 |
2.3846 |
1.3298 |
2.9377 |
2.6447 |
3.5467 |
| 3.7728 |
4.3923 |
1.0143 |
1.0068 |
| H7 |
2.0193 |
2.4619 |
3.5548 |
2.3815 |
1.0143 |
3.7728 |
| 1.7682 |
4.2363 |
4.4568 |
| H8 |
2.0261 |
3.3282 |
2.8073 |
3.9333 |
1.0068 |
4.3923 |
1.7682 |
| 4.4568 |
5.2946 |
| H9 |
2.4619 |
2.0193 |
2.3815 |
3.5548 |
3.7728 |
1.0143 |
4.2363 |
4.4568 |
| 1.7682 |
| H10 |
3.3282 |
2.0261 |
3.9333 |
2.8073 |
4.3923 |
1.0068 |
4.4568 |
5.2946 |
1.7682 |
|
Maximum atom distance is 5.2946Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.424 |
|
C1 |
C2 |
N6 |
113.012 |
|
C2 |
C1 |
S3 |
122.424 |
|
C2 |
C1 |
N5 |
113.012 |
|
S3 |
C1 |
N5 |
124.564 |
|
S4 |
C2 |
N6 |
124.564 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.332 |
|
C1 |
N5 |
H8 |
119.605 |
|
C2 |
N6 |
H9 |
118.332 |
|
C2 |
N6 |
H10 |
119.605 |
|
H7 |
N5 |
H8 |
122.063 |
|
H9 |
N6 |
H10 |
122.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.