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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
BLYP/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0624 |
0.7593 |
0.0000 |
|
0.6775 |
0.3484 |
0.0000 |
| C2 |
0.0624 |
-0.7593 |
0.0000 |
|
-0.6775 |
-0.3484 |
0.0000 |
| S3 |
1.3299 |
1.8032 |
0.0000 |
|
0.8275 |
2.0821 |
0.0000 |
| S4 |
-1.3299 |
-1.8032 |
0.0000 |
|
-0.8275 |
-2.0821 |
0.0000 |
| N5 |
-1.3299 |
1.2228 |
0.0000 |
|
1.7411 |
-0.4825 |
0.0000 |
| N6 |
1.3299 |
-1.2228 |
0.0000 |
|
-1.7411 |
0.4825 |
0.0000 |
| H7 |
-2.1040 |
0.5478 |
0.0000 |
|
1.5773 |
-1.4963 |
0.0000 |
| H8 |
-1.5046 |
2.2245 |
0.0000 |
|
2.6837 |
-0.1012 |
0.0000 |
| H9 |
2.1040 |
-0.5478 |
0.0000 |
|
-1.5773 |
1.4963 |
0.0000 |
| H10 |
1.5046 |
-2.2245 |
0.0000 |
|
-2.6837 |
0.1012 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5236 |
1.7402 |
2.8588 |
1.3496 |
2.4222 |
2.0525 |
2.0560 |
2.5302 |
3.3703 |
| C2 |
1.5236 |
| 2.8588 |
1.7402 |
2.4222 |
1.3496 |
2.5302 |
3.3703 |
2.0525 |
2.0560 |
| S3 |
1.7402 |
2.8588 |
| 4.4811 |
2.7224 |
3.0260 |
3.6562 |
2.8657 |
2.4752 |
4.0315 |
| S4 |
2.8588 |
1.7402 |
4.4811 |
| 3.0260 |
2.7224 |
2.4752 |
4.0315 |
3.6562 |
2.8657 |
| N5 |
1.3496 |
2.4222 |
2.7224 |
3.0260 |
| 3.6133 |
1.0270 |
1.0168 |
3.8635 |
4.4631 |
| N6 |
2.4222 |
1.3496 |
3.0260 |
2.7224 |
3.6133 |
| 3.8635 |
4.4631 |
1.0270 |
1.0168 |
| H7 |
2.0525 |
2.5302 |
3.6562 |
2.4752 |
1.0270 |
3.8635 |
| 1.7806 |
4.3482 |
4.5506 |
| H8 |
2.0560 |
3.3703 |
2.8657 |
4.0315 |
1.0168 |
4.4631 |
1.7806 |
| 4.5506 |
5.3712 |
| H9 |
2.5302 |
2.0525 |
2.4752 |
3.6562 |
3.8635 |
1.0270 |
4.3482 |
4.5506 |
| 1.7806 |
| H10 |
3.3703 |
2.0560 |
4.0315 |
2.8657 |
4.4631 |
1.0168 |
4.5506 |
5.3712 |
1.7806 |
|
Maximum atom distance is 5.3712Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.162 |
|
C1 |
C2 |
N6 |
114.788 |
|
C2 |
C1 |
S3 |
122.162 |
|
C2 |
C1 |
N5 |
114.788 |
|
S3 |
C1 |
N5 |
123.050 |
|
S4 |
C2 |
N6 |
123.050 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.821 |
|
C1 |
N5 |
H8 |
119.983 |
|
C2 |
N6 |
H9 |
118.821 |
|
C2 |
N6 |
H10 |
119.983 |
|
H7 |
N5 |
H8 |
121.195 |
|
H9 |
N6 |
H10 |
121.195 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.