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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
QCISD/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0455 |
0.7696 |
0.0000 |
|
0.6789 |
0.3653 |
0.0000 |
| C2 |
0.0455 |
-0.7696 |
0.0000 |
|
-0.6789 |
-0.3653 |
0.0000 |
| S3 |
1.2976 |
1.7520 |
0.0000 |
|
0.8098 |
2.0242 |
0.0000 |
| S4 |
-1.2976 |
-1.7520 |
0.0000 |
|
-0.8098 |
-2.0242 |
0.0000 |
| N5 |
-1.2976 |
1.2246 |
0.0000 |
|
1.7235 |
-0.4614 |
0.0000 |
| N6 |
1.2976 |
-1.2246 |
0.0000 |
|
-1.7235 |
0.4614 |
0.0000 |
| H7 |
-2.0714 |
0.5755 |
0.0000 |
|
1.5774 |
-1.4608 |
0.0000 |
| H8 |
-1.4637 |
2.2168 |
0.0000 |
|
2.6552 |
-0.0819 |
0.0000 |
| H9 |
2.0714 |
-0.5755 |
0.0000 |
|
-1.5774 |
1.4608 |
0.0000 |
| H10 |
1.4637 |
-2.2168 |
0.0000 |
|
-2.6552 |
0.0819 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5418 |
1.6641 |
2.8153 |
1.3322 |
2.4043 |
2.0351 |
2.0263 |
2.5081 |
3.3461 |
| C2 |
1.5418 |
| 2.8153 |
1.6641 |
2.4043 |
1.3322 |
2.5081 |
3.3461 |
2.0351 |
2.0263 |
| S3 |
1.6641 |
2.8153 |
| 4.3604 |
2.6483 |
2.9766 |
3.5685 |
2.8002 |
2.4527 |
3.9723 |
| S4 |
2.8153 |
1.6641 |
4.3604 |
| 2.9766 |
2.6483 |
2.4527 |
3.9723 |
3.5685 |
2.8002 |
| N5 |
1.3322 |
2.4043 |
2.6483 |
2.9766 |
| 3.5685 |
1.0099 |
1.0060 |
3.8198 |
4.4123 |
| N6 |
2.4043 |
1.3322 |
2.9766 |
2.6483 |
3.5685 |
| 3.8198 |
4.4123 |
1.0099 |
1.0060 |
| H7 |
2.0351 |
2.5081 |
3.5685 |
2.4527 |
1.0099 |
3.8198 |
| 1.7502 |
4.2997 |
4.5049 |
| H8 |
2.0263 |
3.3461 |
2.8002 |
3.9723 |
1.0060 |
4.4123 |
1.7502 |
| 4.5049 |
5.3129 |
| H9 |
2.5081 |
2.0351 |
2.4527 |
3.5685 |
3.8198 |
1.0099 |
4.2997 |
4.5049 |
| 1.7502 |
| H10 |
3.3461 |
2.0263 |
3.9723 |
2.8002 |
4.4123 |
1.0060 |
4.5049 |
5.3129 |
1.7502 |
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Maximum atom distance is 5.3129Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.796 |
|
C1 |
C2 |
N6 |
113.357 |
|
C2 |
C1 |
S3 |
122.796 |
|
C2 |
C1 |
N5 |
113.357 |
|
S3 |
C1 |
N5 |
123.847 |
|
S4 |
C2 |
N6 |
123.847 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.036 |
|
C1 |
N5 |
H8 |
119.475 |
|
C2 |
N6 |
H9 |
120.036 |
|
C2 |
N6 |
H10 |
119.475 |
|
H7 |
N5 |
H8 |
120.489 |
|
H9 |
N6 |
H10 |
120.489 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.