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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0441 |
0.7616 |
0.0000 |
|
0.6707 |
0.3635 |
0.0000 |
| C2 |
0.0441 |
-0.7616 |
0.0000 |
|
-0.6707 |
-0.3635 |
0.0000 |
| S3 |
1.2998 |
1.7351 |
0.0000 |
|
0.7907 |
2.0186 |
0.0000 |
| S4 |
-1.2998 |
-1.7351 |
0.0000 |
|
-0.7907 |
-2.0186 |
0.0000 |
| N5 |
-1.2998 |
1.2129 |
0.0000 |
|
1.7155 |
-0.4663 |
0.0000 |
| N6 |
1.2998 |
-1.2129 |
0.0000 |
|
-1.7155 |
0.4663 |
0.0000 |
| H7 |
-2.0550 |
0.5362 |
0.0000 |
|
1.5379 |
-1.4647 |
0.0000 |
| H8 |
-1.4744 |
2.2045 |
0.0000 |
|
2.6505 |
-0.0927 |
0.0000 |
| H9 |
2.0550 |
-0.5362 |
0.0000 |
|
-1.5379 |
1.4647 |
0.0000 |
| H10 |
1.4744 |
-2.2045 |
0.0000 |
|
-2.6505 |
0.0927 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5258 |
1.6594 |
2.7947 |
1.3343 |
2.3885 |
2.0235 |
2.0316 |
2.4679 |
3.3322 |
| C2 |
1.5258 |
| 2.7947 |
1.6594 |
2.3885 |
1.3343 |
2.4679 |
3.3322 |
2.0235 |
2.0316 |
| S3 |
1.6594 |
2.7947 |
| 4.3358 |
2.6514 |
2.9480 |
3.5626 |
2.8136 |
2.3936 |
3.9434 |
| S4 |
2.7947 |
1.6594 |
4.3358 |
| 2.9480 |
2.6514 |
2.3936 |
3.9434 |
3.5626 |
2.8136 |
| N5 |
1.3343 |
2.3885 |
2.6514 |
2.9480 |
| 3.5556 |
1.0141 |
1.0068 |
3.7834 |
4.4016 |
| N6 |
2.3885 |
1.3343 |
2.9480 |
2.6514 |
3.5556 |
| 3.7834 |
4.4016 |
1.0141 |
1.0068 |
| H7 |
2.0235 |
2.4679 |
3.5626 |
2.3936 |
1.0141 |
3.7834 |
| 1.7664 |
4.2476 |
4.4686 |
| H8 |
2.0316 |
3.3322 |
2.8136 |
3.9434 |
1.0068 |
4.4016 |
1.7664 |
| 4.4686 |
5.3042 |
| H9 |
2.4679 |
2.0235 |
2.3936 |
3.5626 |
3.7834 |
1.0141 |
4.2476 |
4.4686 |
| 1.7664 |
| H10 |
3.3322 |
2.0316 |
3.9434 |
2.8136 |
4.4016 |
1.0068 |
4.4686 |
5.3042 |
1.7664 |
|
Maximum atom distance is 5.3042Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.602 |
|
C1 |
C2 |
N6 |
113.084 |
|
C2 |
C1 |
S3 |
122.602 |
|
C2 |
C1 |
N5 |
113.084 |
|
S3 |
C1 |
N5 |
124.314 |
|
S4 |
C2 |
N6 |
124.314 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.372 |
|
C1 |
N5 |
H8 |
119.758 |
|
C2 |
N6 |
H9 |
118.372 |
|
C2 |
N6 |
H10 |
119.758 |
|
H7 |
N5 |
H8 |
121.870 |
|
H9 |
N6 |
H10 |
121.870 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.