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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/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0437 |
0.7668 |
0.0000 |
|
0.6758 |
0.3650 |
0.0000 |
| C2 |
0.0437 |
-0.7668 |
0.0000 |
|
-0.6758 |
-0.3650 |
0.0000 |
| S3 |
1.3058 |
1.7430 |
0.0000 |
|
0.7990 |
2.0261 |
0.0000 |
| S4 |
-1.3058 |
-1.7430 |
0.0000 |
|
-0.7990 |
-2.0261 |
0.0000 |
| N5 |
-1.3058 |
1.2132 |
0.0000 |
|
1.7179 |
-0.4753 |
0.0000 |
| N6 |
1.3058 |
-1.2132 |
0.0000 |
|
-1.7179 |
0.4753 |
0.0000 |
| H7 |
-2.0567 |
0.5200 |
0.0000 |
|
1.5217 |
-1.4782 |
0.0000 |
| H8 |
-1.4845 |
2.2114 |
0.0000 |
|
2.6614 |
-0.1039 |
0.0000 |
| H9 |
2.0567 |
-0.5200 |
0.0000 |
|
-1.5217 |
1.4782 |
0.0000 |
| H10 |
1.4845 |
-2.2114 |
0.0000 |
|
-2.6614 |
0.1039 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5361 |
1.6656 |
2.8093 |
1.3387 |
2.3962 |
2.0281 |
2.0403 |
2.4633 |
3.3474 |
| C2 |
1.5361 |
| 2.8093 |
1.6656 |
2.3962 |
1.3387 |
2.4633 |
3.3474 |
2.0281 |
2.0403 |
| S3 |
1.6656 |
2.8093 |
| 4.3558 |
2.6648 |
2.9563 |
3.5781 |
2.8294 |
2.3844 |
3.9584 |
| S4 |
2.8093 |
1.6656 |
4.3558 |
| 2.9563 |
2.6648 |
2.3844 |
3.9584 |
3.5781 |
2.8294 |
| N5 |
1.3387 |
2.3962 |
2.6648 |
2.9563 |
| 3.5649 |
1.0220 |
1.0140 |
3.7830 |
4.4175 |
| N6 |
2.3962 |
1.3387 |
2.9563 |
2.6648 |
3.5649 |
| 3.7830 |
4.4175 |
1.0220 |
1.0140 |
| H7 |
2.0281 |
2.4633 |
3.5781 |
2.3844 |
1.0220 |
3.7830 |
| 1.7855 |
4.2429 |
4.4723 |
| H8 |
2.0403 |
3.3474 |
2.8294 |
3.9584 |
1.0140 |
4.4175 |
1.7855 |
| 4.4723 |
5.3269 |
| H9 |
2.4633 |
2.0281 |
2.3844 |
3.5781 |
3.7830 |
1.0220 |
4.2429 |
4.4723 |
| 1.7855 |
| H10 |
3.3474 |
2.0403 |
3.9584 |
2.8294 |
4.4175 |
1.0140 |
4.4723 |
5.3269 |
1.7855 |
|
Maximum atom distance is 5.3269Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.620 |
|
C1 |
C2 |
N6 |
112.741 |
|
C2 |
C1 |
S3 |
122.620 |
|
C2 |
C1 |
N5 |
112.741 |
|
S3 |
C1 |
N5 |
124.639 |
|
S4 |
C2 |
N6 |
124.639 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.810 |
|
C1 |
N5 |
H8 |
119.633 |
|
C2 |
N6 |
H9 |
117.810 |
|
C2 |
N6 |
H10 |
119.633 |
|
H7 |
N5 |
H8 |
122.558 |
|
H9 |
N6 |
H10 |
122.558 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.