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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0494 |
0.7645 |
0.0000 |
|
0.6774 |
0.3578 |
0.0000 |
| C2 |
0.0494 |
-0.7645 |
0.0000 |
|
-0.6774 |
-0.3578 |
0.0000 |
| S3 |
1.2986 |
1.7409 |
0.0000 |
|
0.8043 |
2.0175 |
0.0000 |
| S4 |
-1.2986 |
-1.7409 |
0.0000 |
|
-0.8043 |
-2.0175 |
0.0000 |
| N5 |
-1.2986 |
1.2146 |
0.0000 |
|
1.7145 |
-0.4714 |
0.0000 |
| N6 |
1.2986 |
-1.2146 |
0.0000 |
|
-1.7145 |
0.4714 |
0.0000 |
| H7 |
-2.0551 |
0.5363 |
0.0000 |
|
1.5322 |
-1.4709 |
0.0000 |
| H8 |
-1.4742 |
2.2058 |
0.0000 |
|
2.6511 |
-0.1024 |
0.0000 |
| H9 |
2.0551 |
-0.5363 |
0.0000 |
|
-1.5322 |
1.4709 |
0.0000 |
| H10 |
1.4742 |
-2.2058 |
0.0000 |
|
-2.6511 |
0.1024 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5323 |
1.6645 |
2.7996 |
1.3278 |
2.3946 |
2.0187 |
2.0266 |
2.4742 |
3.3383 |
| C2 |
1.5323 |
| 2.7996 |
1.6645 |
2.3946 |
1.3278 |
2.4742 |
3.3383 |
2.0187 |
2.0266 |
| S3 |
1.6645 |
2.7996 |
| 4.3438 |
2.6501 |
2.9555 |
3.5635 |
2.8115 |
2.3995 |
3.9506 |
| S4 |
2.7996 |
1.6645 |
4.3438 |
| 2.9555 |
2.6501 |
2.3995 |
3.9506 |
3.5635 |
2.8115 |
| N5 |
1.3278 |
2.3946 |
2.6501 |
2.9555 |
| 3.5562 |
1.0161 |
1.0066 |
3.7833 |
4.4031 |
| N6 |
2.3946 |
1.3278 |
2.9555 |
2.6501 |
3.5562 |
| 3.7833 |
4.4031 |
1.0161 |
1.0066 |
| H7 |
2.0187 |
2.4742 |
3.5635 |
2.3995 |
1.0161 |
3.7833 |
| 1.7677 |
4.2479 |
4.4694 |
| H8 |
2.0266 |
3.3383 |
2.8115 |
3.9506 |
1.0066 |
4.4031 |
1.7677 |
| 4.4694 |
5.3061 |
| H9 |
2.4742 |
2.0187 |
2.3995 |
3.5635 |
3.7833 |
1.0161 |
4.2479 |
4.4694 |
| 1.7677 |
| H10 |
3.3383 |
2.0266 |
3.9506 |
2.8115 |
4.4031 |
1.0066 |
4.4694 |
5.3061 |
1.7677 |
|
Maximum atom distance is 5.3061Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.138 |
|
C1 |
C2 |
N6 |
113.552 |
|
C2 |
C1 |
S3 |
122.138 |
|
C2 |
C1 |
N5 |
113.552 |
|
S3 |
C1 |
N5 |
124.310 |
|
S4 |
C2 |
N6 |
124.310 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.007 |
|
C1 |
N5 |
H8 |
119.816 |
|
C2 |
N6 |
H9 |
118.007 |
|
C2 |
N6 |
H10 |
119.816 |
|
H7 |
N5 |
H8 |
122.177 |
|
H9 |
N6 |
H10 |
122.177 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.