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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
HF/daug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0549 |
0.7679 |
0.0000 |
|
0.6873 |
0.3469 |
0.0000 |
| C2 |
0.0549 |
-0.7679 |
0.0000 |
|
-0.6873 |
-0.3469 |
0.0000 |
| S3 |
1.2831 |
1.7404 |
0.0000 |
|
0.8355 |
1.9944 |
0.0000 |
| S4 |
-1.2831 |
-1.7404 |
0.0000 |
|
-0.8355 |
-1.9944 |
0.0000 |
| N5 |
-1.2831 |
1.2170 |
0.0000 |
|
1.7030 |
-0.4769 |
0.0000 |
| N6 |
1.2831 |
-1.2170 |
0.0000 |
|
-1.7030 |
0.4769 |
0.0000 |
| H7 |
-2.0448 |
0.5759 |
0.0000 |
|
1.5435 |
-1.4597 |
0.0000 |
| H8 |
-1.4416 |
2.1955 |
0.0000 |
|
2.6241 |
-0.1108 |
0.0000 |
| H9 |
2.0448 |
-0.5759 |
0.0000 |
|
-1.5435 |
1.4597 |
0.0000 |
| H10 |
1.4416 |
-2.1955 |
0.0000 |
|
-2.6241 |
0.1108 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5398 |
1.6541 |
2.7929 |
1.3077 |
2.3938 |
1.9991 |
1.9901 |
2.4930 |
3.3199 |
| C2 |
1.5398 |
| 2.7929 |
1.6541 |
2.3938 |
1.3077 |
2.4930 |
3.3199 |
1.9991 |
1.9901 |
| S3 |
1.6541 |
2.7929 |
| 4.3246 |
2.6191 |
2.9574 |
3.5258 |
2.7624 |
2.4383 |
3.9391 |
| S4 |
2.7929 |
1.6541 |
4.3246 |
| 2.9574 |
2.6191 |
2.4383 |
3.9391 |
3.5258 |
2.7624 |
| N5 |
1.3077 |
2.3938 |
2.6191 |
2.9574 |
| 3.5369 |
0.9956 |
0.9912 |
3.7802 |
4.3668 |
| N6 |
2.3938 |
1.3077 |
2.9574 |
2.6191 |
3.5369 |
| 3.7802 |
4.3668 |
0.9956 |
0.9912 |
| H7 |
1.9991 |
2.4930 |
3.5258 |
2.4383 |
0.9956 |
3.7802 |
| 1.7284 |
4.2488 |
4.4537 |
| H8 |
1.9901 |
3.3199 |
2.7624 |
3.9391 |
0.9912 |
4.3668 |
1.7284 |
| 4.4537 |
5.2529 |
| H9 |
2.4930 |
1.9991 |
2.4383 |
3.5258 |
3.7802 |
0.9956 |
4.2488 |
4.4537 |
| 1.7284 |
| H10 |
3.3199 |
1.9901 |
3.9391 |
2.7624 |
4.3668 |
0.9912 |
4.4537 |
5.2529 |
1.7284 |
|
Maximum atom distance is 5.2529Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.916 |
|
C1 |
C2 |
N6 |
114.177 |
|
C2 |
C1 |
S3 |
121.916 |
|
C2 |
C1 |
N5 |
114.177 |
|
S3 |
C1 |
N5 |
123.907 |
|
S4 |
C2 |
N6 |
123.907 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.828 |
|
C1 |
N5 |
H8 |
119.282 |
|
C2 |
N6 |
H9 |
119.828 |
|
C2 |
N6 |
H10 |
119.282 |
|
H7 |
N5 |
H8 |
120.890 |
|
H9 |
N6 |
H10 |
120.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.