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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
CCSD=FULL/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0496 |
0.7600 |
0.0000 |
|
0.6733 |
0.3560 |
0.0000 |
| C2 |
0.0496 |
-0.7600 |
0.0000 |
|
-0.6733 |
-0.3560 |
0.0000 |
| S3 |
1.2918 |
1.7282 |
0.0000 |
|
0.7951 |
2.0058 |
0.0000 |
| S4 |
-1.2918 |
-1.7282 |
0.0000 |
|
-0.7951 |
-2.0058 |
0.0000 |
| N5 |
-1.2918 |
1.2041 |
0.0000 |
|
1.7024 |
-0.4694 |
0.0000 |
| N6 |
1.2918 |
-1.2041 |
0.0000 |
|
-1.7024 |
0.4694 |
0.0000 |
| H7 |
-2.0416 |
0.5305 |
0.0000 |
|
1.5216 |
-1.4609 |
0.0000 |
| H8 |
-1.4644 |
2.1897 |
0.0000 |
|
2.6324 |
-0.0999 |
0.0000 |
| H9 |
2.0416 |
-0.5305 |
0.0000 |
|
-1.5216 |
1.4609 |
0.0000 |
| H10 |
1.4644 |
-2.1897 |
0.0000 |
|
-2.6324 |
0.0999 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5232 |
1.6544 |
2.7810 |
1.3192 |
2.3784 |
2.0051 |
2.0114 |
2.4573 |
3.3156 |
| C2 |
1.5232 |
| 2.7810 |
1.6544 |
2.3784 |
1.3192 |
2.4573 |
3.3156 |
2.0051 |
2.0114 |
| S3 |
1.6544 |
2.7810 |
| 4.3153 |
2.6363 |
2.9323 |
3.5420 |
2.7946 |
2.3799 |
3.9217 |
| S4 |
2.7810 |
1.6544 |
4.3153 |
| 2.9323 |
2.6363 |
2.3799 |
3.9217 |
3.5420 |
2.7946 |
| N5 |
1.3192 |
2.3784 |
2.6363 |
2.9323 |
| 3.5319 |
1.0079 |
1.0006 |
3.7577 |
4.3720 |
| N6 |
2.3784 |
1.3192 |
2.9323 |
2.6363 |
3.5319 |
| 3.7577 |
4.3720 |
1.0079 |
1.0006 |
| H7 |
2.0051 |
2.4573 |
3.5420 |
2.3799 |
1.0079 |
3.7577 |
| 1.7568 |
4.2187 |
4.4375 |
| H8 |
2.0114 |
3.3156 |
2.7946 |
3.9217 |
1.0006 |
4.3720 |
1.7568 |
| 4.4375 |
5.2685 |
| H9 |
2.4573 |
2.0051 |
2.3799 |
3.5420 |
3.7577 |
1.0079 |
4.2187 |
4.4375 |
| 1.7568 |
| H10 |
3.3156 |
2.0114 |
3.9217 |
2.7946 |
4.3720 |
1.0006 |
4.4375 |
5.2685 |
1.7568 |
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Maximum atom distance is 5.2685Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.085 |
|
C1 |
C2 |
N6 |
113.407 |
|
C2 |
C1 |
S3 |
122.085 |
|
C2 |
C1 |
N5 |
113.407 |
|
S3 |
C1 |
N5 |
124.508 |
|
S4 |
C2 |
N6 |
124.508 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.391 |
|
C1 |
N5 |
H8 |
119.601 |
|
C2 |
N6 |
H9 |
118.391 |
|
C2 |
N6 |
H10 |
119.601 |
|
H7 |
N5 |
H8 |
122.008 |
|
H9 |
N6 |
H10 |
122.008 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.