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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/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0481 |
0.7662 |
0.0000 |
|
0.6777 |
0.3607 |
0.0000 |
| C2 |
0.0481 |
-0.7662 |
0.0000 |
|
-0.6777 |
-0.3607 |
0.0000 |
| S3 |
1.2956 |
1.7451 |
0.0000 |
|
0.8069 |
2.0181 |
0.0000 |
| S4 |
-1.2956 |
-1.7451 |
0.0000 |
|
-0.8069 |
-2.0181 |
0.0000 |
| N5 |
-1.2956 |
1.2172 |
0.0000 |
|
1.7158 |
-0.4652 |
0.0000 |
| N6 |
1.2956 |
-1.2172 |
0.0000 |
|
-1.7158 |
0.4652 |
0.0000 |
| H7 |
-2.0639 |
0.5521 |
0.0000 |
|
1.5521 |
-1.4681 |
0.0000 |
| H8 |
-1.4681 |
2.2110 |
0.0000 |
|
2.6525 |
-0.0911 |
0.0000 |
| H9 |
2.0639 |
-0.5521 |
0.0000 |
|
-1.5521 |
1.4681 |
0.0000 |
| H10 |
1.4681 |
-2.2110 |
0.0000 |
|
-2.6525 |
0.0911 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5354 |
1.6625 |
2.8040 |
1.3265 |
2.3957 |
2.0271 |
2.0258 |
2.4896 |
3.3411 |
| C2 |
1.5354 |
| 2.8040 |
1.6625 |
2.3957 |
1.3265 |
2.4896 |
3.3411 |
2.0271 |
2.0258 |
| S3 |
1.6625 |
2.8040 |
| 4.3469 |
2.6443 |
2.9624 |
3.5650 |
2.8026 |
2.4223 |
3.9599 |
| S4 |
2.8040 |
1.6625 |
4.3469 |
| 2.9624 |
2.6443 |
2.4223 |
3.9599 |
3.5650 |
2.8026 |
| N5 |
1.3265 |
2.3957 |
2.6443 |
2.9624 |
| 3.5554 |
1.0162 |
1.0087 |
3.7969 |
4.4035 |
| N6 |
2.3957 |
1.3265 |
2.9624 |
2.6443 |
3.5554 |
| 3.7969 |
4.4035 |
1.0162 |
1.0087 |
| H7 |
2.0271 |
2.4896 |
3.5650 |
2.4223 |
1.0162 |
3.7969 |
| 1.7627 |
4.2729 |
4.4844 |
| H8 |
2.0258 |
3.3411 |
2.8026 |
3.9599 |
1.0087 |
4.4035 |
1.7627 |
| 4.4844 |
5.3081 |
| H9 |
2.4896 |
2.0271 |
2.4223 |
3.5650 |
3.7969 |
1.0162 |
4.2729 |
4.4844 |
| 1.7627 |
| H10 |
3.3411 |
2.0258 |
3.9599 |
2.8026 |
4.4035 |
1.0087 |
4.4844 |
5.3081 |
1.7627 |
|
Maximum atom distance is 5.3081Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.480 |
|
C1 |
C2 |
N6 |
113.475 |
|
C2 |
C1 |
S3 |
122.480 |
|
C2 |
C1 |
N5 |
113.475 |
|
S3 |
C1 |
N5 |
124.044 |
|
S4 |
C2 |
N6 |
124.044 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.235 |
|
C1 |
N5 |
H8 |
119.729 |
|
C2 |
N6 |
H9 |
119.235 |
|
C2 |
N6 |
H10 |
119.729 |
|
H7 |
N5 |
H8 |
121.037 |
|
H9 |
N6 |
H10 |
121.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.