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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
B1B95/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0472 |
0.7620 |
0.0000 |
|
0.6737 |
0.3591 |
0.0000 |
| C2 |
0.0472 |
-0.7620 |
0.0000 |
|
-0.6737 |
-0.3591 |
0.0000 |
| S3 |
1.2948 |
1.7328 |
0.0000 |
|
0.7974 |
2.0108 |
0.0000 |
| S4 |
-1.2948 |
-1.7328 |
0.0000 |
|
-0.7974 |
-2.0108 |
0.0000 |
| N5 |
-1.2948 |
1.2109 |
0.0000 |
|
1.7098 |
-0.4683 |
0.0000 |
| N6 |
1.2948 |
-1.2109 |
0.0000 |
|
-1.7098 |
0.4683 |
0.0000 |
| H7 |
-2.0529 |
0.5356 |
0.0000 |
|
1.5319 |
-1.4678 |
0.0000 |
| H8 |
-1.4700 |
2.2014 |
0.0000 |
|
2.6452 |
-0.0985 |
0.0000 |
| H9 |
2.0529 |
-0.5356 |
0.0000 |
|
-1.5319 |
1.4678 |
0.0000 |
| H10 |
1.4700 |
-2.2014 |
0.0000 |
|
-2.6452 |
0.0985 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5269 |
1.6563 |
2.7894 |
1.3260 |
2.3861 |
2.0184 |
2.0239 |
2.4686 |
3.3292 |
| C2 |
1.5269 |
| 2.7894 |
1.6563 |
2.3861 |
1.3260 |
2.4686 |
3.3292 |
2.0184 |
2.0239 |
| S3 |
1.6563 |
2.7894 |
| 4.3263 |
2.6417 |
2.9437 |
3.5554 |
2.8042 |
2.3917 |
3.9381 |
| S4 |
2.7894 |
1.6563 |
4.3263 |
| 2.9437 |
2.6417 |
2.3917 |
3.9381 |
3.5554 |
2.8042 |
| N5 |
1.3260 |
2.3861 |
2.6417 |
2.9437 |
| 3.5457 |
1.0152 |
1.0059 |
3.7759 |
4.3918 |
| N6 |
2.3861 |
1.3260 |
2.9437 |
2.6417 |
3.5457 |
| 3.7759 |
4.3918 |
1.0152 |
1.0059 |
| H7 |
2.0184 |
2.4686 |
3.5554 |
2.3917 |
1.0152 |
3.7759 |
| 1.7649 |
4.2432 |
4.4611 |
| H8 |
2.0239 |
3.3292 |
2.8042 |
3.9381 |
1.0059 |
4.3918 |
1.7649 |
| 4.4611 |
5.2942 |
| H9 |
2.4686 |
2.0184 |
2.3917 |
3.5554 |
3.7759 |
1.0152 |
4.2432 |
4.4611 |
| 1.7649 |
| H10 |
3.3292 |
2.0239 |
3.9381 |
2.8042 |
4.3918 |
1.0059 |
4.4611 |
5.2942 |
1.7649 |
|
Maximum atom distance is 5.2942Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.338 |
|
C1 |
C2 |
N6 |
113.333 |
|
C2 |
C1 |
S3 |
122.338 |
|
C2 |
C1 |
N5 |
113.333 |
|
S3 |
C1 |
N5 |
124.329 |
|
S4 |
C2 |
N6 |
124.329 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.513 |
|
C1 |
N5 |
H8 |
119.816 |
|
C2 |
N6 |
H9 |
118.513 |
|
C2 |
N6 |
H10 |
119.816 |
|
H7 |
N5 |
H8 |
121.671 |
|
H9 |
N6 |
H10 |
121.671 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.