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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
PBEPBE/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0620 |
0.7559 |
0.0000 |
|
0.6724 |
0.3507 |
0.0000 |
| C2 |
0.0620 |
-0.7559 |
0.0000 |
|
-0.6724 |
-0.3507 |
0.0000 |
| S3 |
1.3250 |
1.7855 |
0.0000 |
|
0.8037 |
2.0731 |
0.0000 |
| S4 |
-1.3250 |
-1.7855 |
0.0000 |
|
-0.8037 |
-2.0731 |
0.0000 |
| N5 |
-1.3250 |
1.2122 |
0.0000 |
|
1.7321 |
-0.4743 |
0.0000 |
| N6 |
1.3250 |
-1.2122 |
0.0000 |
|
-1.7321 |
0.4743 |
0.0000 |
| H7 |
-2.0901 |
0.5253 |
0.0000 |
|
1.5592 |
-1.4879 |
0.0000 |
| H8 |
-1.5058 |
2.2121 |
0.0000 |
|
2.6743 |
-0.0939 |
0.0000 |
| H9 |
2.0901 |
-0.5253 |
0.0000 |
|
-1.5592 |
1.4879 |
0.0000 |
| H10 |
1.5058 |
-2.2121 |
0.0000 |
|
-2.6743 |
0.0939 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5168 |
1.7274 |
2.8379 |
1.3429 |
2.4077 |
2.0412 |
2.0507 |
2.5046 |
3.3566 |
| C2 |
1.5168 |
| 2.8379 |
1.7274 |
2.4077 |
1.3429 |
2.5046 |
3.3566 |
2.0412 |
2.0507 |
| S3 |
1.7274 |
2.8379 |
| 4.4469 |
2.7113 |
2.9978 |
3.6402 |
2.8627 |
2.4343 |
4.0017 |
| S4 |
2.8379 |
1.7274 |
4.4469 |
| 2.9978 |
2.7113 |
2.4343 |
4.0017 |
3.6402 |
2.8627 |
| N5 |
1.3429 |
2.4077 |
2.7113 |
2.9978 |
| 3.5917 |
1.0283 |
1.0161 |
3.8317 |
4.4429 |
| N6 |
2.4077 |
1.3429 |
2.9978 |
2.7113 |
3.5917 |
| 3.8317 |
4.4429 |
1.0283 |
1.0161 |
| H7 |
2.0412 |
2.5046 |
3.6402 |
2.4343 |
1.0283 |
3.8317 |
| 1.7851 |
4.3103 |
4.5193 |
| H8 |
2.0507 |
3.3566 |
2.8627 |
4.0017 |
1.0161 |
4.4429 |
1.7851 |
| 4.5193 |
5.3519 |
| H9 |
2.5046 |
2.0412 |
2.4343 |
3.6402 |
3.8317 |
1.0283 |
4.3103 |
4.5193 |
| 1.7851 |
| H10 |
3.3566 |
2.0507 |
4.0017 |
2.8627 |
4.4429 |
1.0161 |
4.5193 |
5.3519 |
1.7851 |
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Maximum atom distance is 5.3519Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.904 |
|
C1 |
C2 |
N6 |
114.554 |
|
C2 |
C1 |
S3 |
121.904 |
|
C2 |
C1 |
N5 |
114.554 |
|
S3 |
C1 |
N5 |
123.543 |
|
S4 |
C2 |
N6 |
123.543 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.219 |
|
C1 |
N5 |
H8 |
120.116 |
|
C2 |
N6 |
H9 |
118.219 |
|
C2 |
N6 |
H10 |
120.116 |
|
H7 |
N5 |
H8 |
121.665 |
|
H9 |
N6 |
H10 |
121.665 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.