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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
B3LYPultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0489 |
0.7655 |
0.0000 |
|
0.6781 |
0.3585 |
0.0000 |
| C2 |
0.0489 |
-0.7655 |
0.0000 |
|
-0.6781 |
-0.3585 |
0.0000 |
| S3 |
1.3008 |
1.7525 |
0.0000 |
|
0.8139 |
2.0251 |
0.0000 |
| S4 |
-1.3008 |
-1.7525 |
0.0000 |
|
-0.8139 |
-2.0251 |
0.0000 |
| N5 |
-1.3008 |
1.2201 |
0.0000 |
|
1.7201 |
-0.4710 |
0.0000 |
| N6 |
1.3008 |
-1.2201 |
0.0000 |
|
-1.7201 |
0.4710 |
0.0000 |
| H7 |
-2.0688 |
0.5514 |
0.0000 |
|
1.5516 |
-1.4753 |
0.0000 |
| H8 |
-1.4732 |
2.2155 |
0.0000 |
|
2.6588 |
-0.0976 |
0.0000 |
| H9 |
2.0688 |
-0.5514 |
0.0000 |
|
-1.5516 |
1.4753 |
0.0000 |
| H10 |
1.4732 |
-2.2155 |
0.0000 |
|
-2.6588 |
0.0976 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5341 |
1.6721 |
2.8120 |
1.3319 |
2.4008 |
2.0312 |
2.0325 |
2.4937 |
3.3470 |
| C2 |
1.5341 |
| 2.8120 |
1.6721 |
2.4008 |
1.3319 |
2.4937 |
3.3470 |
2.0312 |
2.0325 |
| S3 |
1.6721 |
2.8120 |
| 4.3650 |
2.6555 |
2.9726 |
3.5773 |
2.8124 |
2.4286 |
3.9717 |
| S4 |
2.8120 |
1.6721 |
4.3650 |
| 2.9726 |
2.6555 |
2.4286 |
3.9717 |
3.5773 |
2.8124 |
| N5 |
1.3319 |
2.4008 |
2.6555 |
2.9726 |
| 3.5669 |
1.0183 |
1.0102 |
3.8069 |
4.4157 |
| N6 |
2.4008 |
1.3319 |
2.9726 |
2.6555 |
3.5669 |
| 3.8069 |
4.4157 |
1.0183 |
1.0102 |
| H7 |
2.0312 |
2.4937 |
3.5773 |
2.4286 |
1.0183 |
3.8069 |
| 1.7674 |
4.2821 |
4.4946 |
| H8 |
2.0325 |
3.3470 |
2.8124 |
3.9717 |
1.0102 |
4.4157 |
1.7674 |
| 4.4946 |
5.3211 |
| H9 |
2.4937 |
2.0312 |
2.4286 |
3.5773 |
3.8069 |
1.0183 |
4.2821 |
4.4946 |
| 1.7674 |
| H10 |
3.3470 |
2.0325 |
3.9717 |
2.8124 |
4.4157 |
1.0102 |
4.4946 |
5.3211 |
1.7674 |
|
Maximum atom distance is 5.3211Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.525 |
|
C1 |
C2 |
N6 |
113.611 |
|
C2 |
C1 |
S3 |
122.525 |
|
C2 |
C1 |
N5 |
113.611 |
|
S3 |
C1 |
N5 |
123.864 |
|
S4 |
C2 |
N6 |
123.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.998 |
|
C1 |
N5 |
H8 |
119.785 |
|
C2 |
N6 |
H9 |
118.998 |
|
C2 |
N6 |
H10 |
119.785 |
|
H7 |
N5 |
H8 |
121.217 |
|
H9 |
N6 |
H10 |
121.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.