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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0496 |
0.7640 |
0.0000 |
|
0.6766 |
0.3583 |
0.0000 |
| C2 |
0.0496 |
-0.7640 |
0.0000 |
|
-0.6766 |
-0.3583 |
0.0000 |
| S3 |
1.3045 |
1.7509 |
0.0000 |
|
0.8074 |
2.0287 |
0.0000 |
| S4 |
-1.3045 |
-1.7509 |
0.0000 |
|
-0.8074 |
-2.0287 |
0.0000 |
| N5 |
-1.3045 |
1.2183 |
0.0000 |
|
1.7212 |
-0.4724 |
0.0000 |
| N6 |
1.3045 |
-1.2183 |
0.0000 |
|
-1.7212 |
0.4724 |
0.0000 |
| H7 |
-2.0625 |
0.5359 |
0.0000 |
|
1.5374 |
-1.4756 |
0.0000 |
| H8 |
-1.4797 |
2.2115 |
0.0000 |
|
2.6589 |
-0.1010 |
0.0000 |
| H9 |
2.0625 |
-0.5359 |
0.0000 |
|
-1.5374 |
1.4756 |
0.0000 |
| H10 |
1.4797 |
-2.2115 |
0.0000 |
|
-2.6589 |
0.1010 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5313 |
1.6755 |
2.8107 |
1.3346 |
2.4006 |
2.0258 |
2.0348 |
2.4800 |
3.3455 |
| C2 |
1.5313 |
| 2.8107 |
1.6755 |
2.4006 |
1.3346 |
2.4800 |
3.3455 |
2.0258 |
2.0348 |
| S3 |
1.6755 |
2.8107 |
| 4.3669 |
2.6628 |
2.9692 |
3.5795 |
2.8220 |
2.4092 |
3.9663 |
| S4 |
2.8107 |
1.6755 |
4.3669 |
| 2.9692 |
2.6628 |
2.4092 |
3.9663 |
3.5795 |
2.8220 |
| N5 |
1.3346 |
2.4006 |
2.6628 |
2.9692 |
| 3.5698 |
1.0199 |
1.0086 |
3.7965 |
4.4176 |
| N6 |
2.4006 |
1.3346 |
2.9692 |
2.6628 |
3.5698 |
| 3.7965 |
4.4176 |
1.0199 |
1.0086 |
| H7 |
2.0258 |
2.4800 |
3.5795 |
2.4092 |
1.0199 |
3.7965 |
| 1.7741 |
4.2620 |
4.4828 |
| H8 |
2.0348 |
3.3455 |
2.8220 |
3.9663 |
1.0086 |
4.4176 |
1.7741 |
| 4.4828 |
5.3217 |
| H9 |
2.4800 |
2.0258 |
2.4092 |
3.5795 |
3.7965 |
1.0199 |
4.2620 |
4.4828 |
| 1.7741 |
| H10 |
3.3455 |
2.0348 |
3.9663 |
2.8220 |
4.4176 |
1.0086 |
4.4828 |
5.3217 |
1.7741 |
|
Maximum atom distance is 5.3217Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.375 |
|
C1 |
C2 |
N6 |
113.608 |
|
C2 |
C1 |
S3 |
122.375 |
|
C2 |
C1 |
N5 |
113.608 |
|
S3 |
C1 |
N5 |
124.016 |
|
S4 |
C2 |
N6 |
124.016 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.109 |
|
C1 |
N5 |
H8 |
119.899 |
|
C2 |
N6 |
H9 |
118.109 |
|
C2 |
N6 |
H10 |
119.899 |
|
H7 |
N5 |
H8 |
121.992 |
|
H9 |
N6 |
H10 |
121.992 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.