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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
wB97X-D/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0504 |
0.7653 |
0.0000 |
|
0.6776 |
0.3593 |
0.0000 |
| C2 |
0.0504 |
-0.7653 |
0.0000 |
|
-0.6776 |
-0.3593 |
0.0000 |
| S3 |
1.2996 |
1.7423 |
0.0000 |
|
0.7994 |
2.0212 |
0.0000 |
| S4 |
-1.2996 |
-1.7423 |
0.0000 |
|
-0.7994 |
-2.0212 |
0.0000 |
| N5 |
-1.2996 |
1.2145 |
0.0000 |
|
1.7162 |
-0.4676 |
0.0000 |
| N6 |
1.2996 |
-1.2145 |
0.0000 |
|
-1.7162 |
0.4676 |
0.0000 |
| H7 |
-2.0572 |
0.5349 |
0.0000 |
|
1.5361 |
-1.4692 |
0.0000 |
| H8 |
-1.4733 |
2.2078 |
0.0000 |
|
2.6525 |
-0.0934 |
0.0000 |
| H9 |
2.0572 |
-0.5349 |
0.0000 |
|
-1.5361 |
1.4692 |
0.0000 |
| H10 |
1.4733 |
-2.2078 |
0.0000 |
|
-2.6525 |
0.0934 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5339 |
1.6664 |
2.8015 |
1.3275 |
2.3963 |
2.0200 |
2.0262 |
2.4764 |
3.3407 |
| C2 |
1.5339 |
| 2.8015 |
1.6664 |
2.3963 |
1.3275 |
2.4764 |
3.3407 |
2.0200 |
2.0262 |
| S3 |
1.6664 |
2.8015 |
| 4.3472 |
2.6523 |
2.9568 |
3.5674 |
2.8117 |
2.3998 |
3.9538 |
| S4 |
2.8015 |
1.6664 |
4.3472 |
| 2.9568 |
2.6523 |
2.3998 |
3.9538 |
3.5674 |
2.8117 |
| N5 |
1.3275 |
2.3963 |
2.6523 |
2.9568 |
| 3.5575 |
1.0177 |
1.0083 |
3.7853 |
4.4046 |
| N6 |
2.3963 |
1.3275 |
2.9568 |
2.6523 |
3.5575 |
| 3.7853 |
4.4046 |
1.0177 |
1.0083 |
| H7 |
2.0200 |
2.4764 |
3.5674 |
2.3998 |
1.0177 |
3.7853 |
| 1.7719 |
4.2512 |
4.4706 |
| H8 |
2.0262 |
3.3407 |
2.8117 |
3.9538 |
1.0083 |
4.4046 |
1.7719 |
| 4.4706 |
5.3084 |
| H9 |
2.4764 |
2.0200 |
2.3998 |
3.5674 |
3.7853 |
1.0177 |
4.2512 |
4.4706 |
| 1.7719 |
| H10 |
3.3407 |
2.0262 |
3.9538 |
2.8117 |
4.4046 |
1.0083 |
4.4706 |
5.3084 |
1.7719 |
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Maximum atom distance is 5.3084Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.125 |
|
C1 |
C2 |
N6 |
113.546 |
|
C2 |
C1 |
S3 |
122.125 |
|
C2 |
C1 |
N5 |
113.546 |
|
S3 |
C1 |
N5 |
124.329 |
|
S4 |
C2 |
N6 |
124.329 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.326 |
|
C1 |
N5 |
H8 |
119.695 |
|
C2 |
N6 |
H9 |
118.326 |
|
C2 |
N6 |
H10 |
119.695 |
|
H7 |
N5 |
H8 |
121.979 |
|
H9 |
N6 |
H10 |
121.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.