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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
B3LYP/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0385 |
0.7876 |
0.0000 |
|
0.6909 |
0.3801 |
0.0000 |
| C2 |
0.0385 |
-0.7876 |
0.0000 |
|
-0.6909 |
-0.3801 |
0.0000 |
| S3 |
1.3657 |
1.6606 |
0.0000 |
|
0.6981 |
2.0335 |
0.0000 |
| S4 |
-1.3657 |
-1.6606 |
0.0000 |
|
-0.6981 |
-2.0335 |
0.0000 |
| N5 |
-1.3657 |
1.1200 |
0.0000 |
|
1.6697 |
-0.5758 |
0.0000 |
| N6 |
1.3657 |
-1.1200 |
0.0000 |
|
-1.6697 |
0.5758 |
0.0000 |
| H7 |
-1.9403 |
0.1817 |
0.0000 |
|
1.1719 |
-1.5570 |
0.0000 |
| H8 |
-1.7279 |
2.0944 |
0.0000 |
|
2.6894 |
-0.3734 |
0.0000 |
| H9 |
1.9403 |
-0.1817 |
0.0000 |
|
-1.1719 |
1.5570 |
0.0000 |
| H10 |
1.7279 |
-2.0944 |
0.0000 |
|
-2.6894 |
0.3734 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5770 |
1.6535 |
2.7847 |
1.3682 |
2.3687 |
1.9959 |
2.1358 |
2.2034 |
3.3802 |
| C2 |
1.5770 |
| 2.7847 |
1.6535 |
2.3687 |
1.3682 |
2.2034 |
3.3802 |
1.9959 |
2.1358 |
| S3 |
1.6535 |
2.7847 |
| 4.3001 |
2.7844 |
2.7806 |
3.6216 |
3.1238 |
1.9298 |
3.7724 |
| S4 |
2.7847 |
1.6535 |
4.3001 |
| 2.7806 |
2.7844 |
1.9298 |
3.7724 |
3.6216 |
3.1238 |
| N5 |
1.3682 |
2.3687 |
2.7844 |
2.7806 |
| 3.5324 |
1.1002 |
1.0395 |
3.5530 |
4.4612 |
| N6 |
2.3687 |
1.3682 |
2.7806 |
2.7844 |
3.5324 |
| 3.5530 |
4.4612 |
1.1002 |
1.0395 |
| H7 |
1.9959 |
2.2034 |
3.6216 |
1.9298 |
1.1002 |
3.5530 |
| 1.9244 |
3.8975 |
4.3170 |
| H8 |
2.1358 |
3.3802 |
3.1238 |
3.7724 |
1.0395 |
4.4612 |
1.9244 |
| 4.3170 |
5.4303 |
| H9 |
2.2034 |
1.9959 |
1.9298 |
3.6216 |
3.5530 |
1.1002 |
3.8975 |
4.3170 |
| 1.9244 |
| H10 |
3.3802 |
2.1358 |
3.7724 |
3.1238 |
4.4612 |
1.0395 |
4.3170 |
5.4303 |
1.9244 |
|
Maximum atom distance is 5.4303Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
119.069 |
|
C1 |
C2 |
N6 |
106.864 |
|
C2 |
C1 |
S3 |
119.069 |
|
C2 |
C1 |
N5 |
106.864 |
|
S3 |
C1 |
N5 |
134.067 |
|
S4 |
C2 |
N6 |
134.067 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
107.419 |
|
C1 |
N5 |
H8 |
124.453 |
|
C2 |
N6 |
H9 |
107.419 |
|
C2 |
N6 |
H10 |
124.453 |
|
H7 |
N5 |
H8 |
128.128 |
|
H9 |
N6 |
H10 |
128.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.