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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/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0500 |
0.7700 |
0.0000 |
|
0.6278 |
0.4487 |
0.0000 |
| C2 |
0.0500 |
-0.7700 |
0.0000 |
|
-0.6278 |
-0.4487 |
0.0000 |
| S3 |
1.3115 |
1.7662 |
0.0000 |
|
0.5372 |
2.1333 |
0.0000 |
| S4 |
-1.3115 |
-1.7662 |
0.0000 |
|
-0.5372 |
-2.1333 |
0.0000 |
| N5 |
-1.3115 |
1.2248 |
0.0000 |
|
1.7784 |
-0.2401 |
0.0000 |
| N6 |
1.3115 |
-1.2248 |
0.0000 |
|
-1.7784 |
0.2401 |
0.0000 |
| H7 |
-2.0756 |
0.5411 |
0.0000 |
|
1.7326 |
-1.2644 |
0.0000 |
| H8 |
-1.4887 |
2.2240 |
0.0000 |
|
2.6640 |
0.2552 |
0.0000 |
| H9 |
2.0756 |
-0.5411 |
0.0000 |
|
-1.7326 |
1.2644 |
0.0000 |
| H10 |
1.4887 |
-2.2240 |
0.0000 |
|
-2.6640 |
-0.2552 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5433 |
1.6871 |
2.8327 |
1.3410 |
2.4152 |
2.0385 |
2.0454 |
2.4974 |
3.3662 |
| C2 |
1.5433 |
| 2.8327 |
1.6871 |
2.4152 |
1.3410 |
2.4974 |
3.3662 |
2.0385 |
2.0454 |
| S3 |
1.6871 |
2.8327 |
| 4.3999 |
2.6784 |
2.9910 |
3.6019 |
2.8374 |
2.4305 |
3.9941 |
| S4 |
2.8327 |
1.6871 |
4.3999 |
| 2.9910 |
2.6784 |
2.4305 |
3.9941 |
3.6019 |
2.8374 |
| N5 |
1.3410 |
2.4152 |
2.6784 |
2.9910 |
| 3.5890 |
1.0253 |
1.0148 |
3.8198 |
4.4424 |
| N6 |
2.4152 |
1.3410 |
2.9910 |
2.6784 |
3.5890 |
| 3.8198 |
4.4424 |
1.0253 |
1.0148 |
| H7 |
2.0385 |
2.4974 |
3.6019 |
2.4305 |
1.0253 |
3.8198 |
| 1.7823 |
4.2899 |
4.5110 |
| H8 |
2.0454 |
3.3662 |
2.8374 |
3.9941 |
1.0148 |
4.4424 |
1.7823 |
| 4.5110 |
5.3525 |
| H9 |
2.4974 |
2.0385 |
2.4305 |
3.6019 |
3.8198 |
1.0253 |
4.2899 |
4.5110 |
| 1.7823 |
| H10 |
3.3662 |
2.0454 |
3.9941 |
2.8374 |
4.4424 |
1.0148 |
4.5110 |
5.3525 |
1.7823 |
|
Maximum atom distance is 5.3525Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.479 |
|
C1 |
C2 |
N6 |
113.537 |
|
C2 |
C1 |
S3 |
122.479 |
|
C2 |
C1 |
N5 |
113.537 |
|
S3 |
C1 |
N5 |
123.984 |
|
S4 |
C2 |
N6 |
123.984 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.351 |
|
C1 |
N5 |
H8 |
119.876 |
|
C2 |
N6 |
H9 |
118.351 |
|
C2 |
N6 |
H10 |
119.876 |
|
H7 |
N5 |
H8 |
121.773 |
|
H9 |
N6 |
H10 |
121.773 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.