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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
B97D3/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0483 |
0.7635 |
0.0000 |
|
0.6751 |
0.3597 |
0.0000 |
| C2 |
0.0483 |
-0.7635 |
0.0000 |
|
-0.6751 |
-0.3597 |
0.0000 |
| S3 |
1.3016 |
1.7418 |
0.0000 |
|
0.7990 |
2.0223 |
0.0000 |
| S4 |
-1.3016 |
-1.7418 |
0.0000 |
|
-0.7990 |
-2.0223 |
0.0000 |
| N5 |
-1.3016 |
1.2195 |
0.0000 |
|
1.7213 |
-0.4675 |
0.0000 |
| N6 |
1.3016 |
-1.2195 |
0.0000 |
|
-1.7213 |
0.4675 |
0.0000 |
| H7 |
-2.0585 |
0.5384 |
0.0000 |
|
1.5390 |
-1.4692 |
0.0000 |
| H8 |
-1.4745 |
2.2117 |
0.0000 |
|
2.6565 |
-0.0937 |
0.0000 |
| H9 |
2.0585 |
-0.5384 |
0.0000 |
|
-1.5390 |
1.4692 |
0.0000 |
| H10 |
1.4745 |
-2.2117 |
0.0000 |
|
-2.6565 |
0.0937 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5300 |
1.6671 |
2.8012 |
1.3337 |
2.3989 |
2.0227 |
2.0325 |
2.4766 |
3.3422 |
| C2 |
1.5300 |
| 2.8012 |
1.6671 |
2.3989 |
1.3337 |
2.4766 |
3.3422 |
2.0227 |
2.0325 |
| S3 |
1.6671 |
2.8012 |
| 4.3487 |
2.6551 |
2.9613 |
3.5691 |
2.8156 |
2.4025 |
3.9572 |
| S4 |
2.8012 |
1.6671 |
4.3487 |
| 2.9613 |
2.6551 |
2.4025 |
3.9572 |
3.5691 |
2.8156 |
| N5 |
1.3337 |
2.3989 |
2.6551 |
2.9613 |
| 3.5673 |
1.0182 |
1.0071 |
3.7922 |
4.4136 |
| N6 |
2.3989 |
1.3337 |
2.9613 |
2.6551 |
3.5673 |
| 3.7922 |
4.4136 |
1.0182 |
1.0071 |
| H7 |
2.0227 |
2.4766 |
3.5691 |
2.4025 |
1.0182 |
3.7922 |
| 1.7722 |
4.2555 |
4.4772 |
| H8 |
2.0325 |
3.3422 |
2.8156 |
3.9572 |
1.0071 |
4.4136 |
1.7722 |
| 4.4772 |
5.3162 |
| H9 |
2.4766 |
2.0227 |
2.4025 |
3.5691 |
3.7922 |
1.0182 |
4.2555 |
4.4772 |
| 1.7722 |
| H10 |
3.3422 |
2.0325 |
3.9572 |
2.8156 |
4.4136 |
1.0071 |
4.4772 |
5.3162 |
1.7722 |
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Maximum atom distance is 5.3162Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.310 |
|
C1 |
C2 |
N6 |
113.616 |
|
C2 |
C1 |
S3 |
122.310 |
|
C2 |
C1 |
N5 |
113.616 |
|
S3 |
C1 |
N5 |
124.074 |
|
S4 |
C2 |
N6 |
124.074 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.023 |
|
C1 |
N5 |
H8 |
119.879 |
|
C2 |
N6 |
H9 |
118.023 |
|
C2 |
N6 |
H10 |
119.879 |
|
H7 |
N5 |
H8 |
122.098 |
|
H9 |
N6 |
H10 |
122.098 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.