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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/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0449 |
0.7608 |
0.0000 |
|
0.6698 |
0.3637 |
0.0000 |
| C2 |
0.0449 |
-0.7608 |
0.0000 |
|
-0.6698 |
-0.3637 |
0.0000 |
| S3 |
1.2986 |
1.7248 |
0.0000 |
|
0.7787 |
2.0137 |
0.0000 |
| S4 |
-1.2986 |
-1.7248 |
0.0000 |
|
-0.7787 |
-2.0137 |
0.0000 |
| N5 |
-1.2986 |
1.2103 |
0.0000 |
|
1.7136 |
-0.4634 |
0.0000 |
| N6 |
1.2986 |
-1.2103 |
0.0000 |
|
-1.7136 |
0.4634 |
0.0000 |
| H7 |
-2.0474 |
0.5252 |
0.0000 |
|
1.5274 |
-1.4611 |
0.0000 |
| H8 |
-1.4733 |
2.2011 |
0.0000 |
|
2.6472 |
-0.0884 |
0.0000 |
| H9 |
2.0474 |
-0.5252 |
0.0000 |
|
-1.5274 |
1.4611 |
0.0000 |
| H10 |
1.4733 |
-2.2011 |
0.0000 |
|
-2.6472 |
0.0884 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5243 |
1.6536 |
2.7838 |
1.3318 |
2.3854 |
2.0163 |
2.0285 |
2.4560 |
3.3284 |
| C2 |
1.5243 |
| 2.7838 |
1.6536 |
2.3854 |
1.3318 |
2.4560 |
3.3284 |
2.0163 |
2.0285 |
| S3 |
1.6536 |
2.7838 |
| 4.3179 |
2.6476 |
2.9351 |
3.5545 |
2.8125 |
2.3714 |
3.9298 |
| S4 |
2.7838 |
1.6536 |
4.3179 |
| 2.9351 |
2.6476 |
2.3714 |
3.9298 |
3.5545 |
2.8125 |
| N5 |
1.3318 |
2.3854 |
2.6476 |
2.9351 |
| 3.5502 |
1.0149 |
1.0061 |
3.7693 |
4.3956 |
| N6 |
2.3854 |
1.3318 |
2.9351 |
2.6476 |
3.5502 |
| 3.7693 |
4.3956 |
1.0149 |
1.0061 |
| H7 |
2.0163 |
2.4560 |
3.5545 |
2.3714 |
1.0149 |
3.7693 |
| 1.7715 |
4.2275 |
4.4529 |
| H8 |
2.0285 |
3.3284 |
2.8125 |
3.9298 |
1.0061 |
4.3956 |
1.7715 |
| 4.4529 |
5.2974 |
| H9 |
2.4560 |
2.0163 |
2.3714 |
3.5545 |
3.7693 |
1.0149 |
4.2275 |
4.4529 |
| 1.7715 |
| H10 |
3.3284 |
2.0285 |
3.9298 |
2.8125 |
4.3956 |
1.0061 |
4.4529 |
5.2974 |
1.7715 |
|
Maximum atom distance is 5.2974Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.280 |
|
C1 |
C2 |
N6 |
113.104 |
|
C2 |
C1 |
S3 |
122.280 |
|
C2 |
C1 |
N5 |
113.104 |
|
S3 |
C1 |
N5 |
124.616 |
|
S4 |
C2 |
N6 |
124.616 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.825 |
|
C1 |
N5 |
H8 |
119.726 |
|
C2 |
N6 |
H9 |
117.825 |
|
C2 |
N6 |
H10 |
119.726 |
|
H7 |
N5 |
H8 |
122.449 |
|
H9 |
N6 |
H10 |
122.449 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.