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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
QCISD/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0496 |
0.7802 |
0.0000 |
|
0.6930 |
0.3618 |
0.0000 |
| C2 |
0.0496 |
-0.7802 |
0.0000 |
|
-0.6930 |
-0.3618 |
0.0000 |
| S3 |
1.3095 |
1.7550 |
0.0000 |
|
0.8227 |
2.0293 |
0.0000 |
| S4 |
-1.3095 |
-1.7550 |
0.0000 |
|
-0.8227 |
-2.0293 |
0.0000 |
| N5 |
-1.3095 |
1.2316 |
0.0000 |
|
1.7318 |
-0.4820 |
0.0000 |
| N6 |
1.3095 |
-1.2316 |
0.0000 |
|
-1.7318 |
0.4820 |
0.0000 |
| H7 |
-2.0820 |
0.5610 |
0.0000 |
|
1.5584 |
-1.4902 |
0.0000 |
| H8 |
-1.4847 |
2.2329 |
0.0000 |
|
2.6790 |
-0.1131 |
0.0000 |
| H9 |
2.0820 |
-0.5610 |
0.0000 |
|
-1.5584 |
1.4902 |
0.0000 |
| H10 |
1.4847 |
-2.2329 |
0.0000 |
|
-2.6790 |
0.1131 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5635 |
1.6725 |
2.8310 |
1.3383 |
2.4278 |
2.0442 |
2.0420 |
2.5184 |
3.3812 |
| C2 |
1.5635 |
| 2.8310 |
1.6725 |
2.4278 |
1.3383 |
2.5184 |
3.3812 |
2.0442 |
2.0420 |
| S3 |
1.6725 |
2.8310 |
| 4.3794 |
2.6708 |
2.9866 |
3.5955 |
2.8347 |
2.4414 |
3.9917 |
| S4 |
2.8310 |
1.6725 |
4.3794 |
| 2.9866 |
2.6708 |
2.4414 |
3.9917 |
3.5955 |
2.8347 |
| N5 |
1.3383 |
2.4278 |
2.6708 |
2.9866 |
| 3.5953 |
1.0230 |
1.0165 |
3.8361 |
4.4508 |
| N6 |
2.4278 |
1.3383 |
2.9866 |
2.6708 |
3.5953 |
| 3.8361 |
4.4508 |
1.0230 |
1.0165 |
| H7 |
2.0442 |
2.5184 |
3.5955 |
2.4414 |
1.0230 |
3.8361 |
| 1.7754 |
4.3125 |
4.5306 |
| H8 |
2.0420 |
3.3812 |
2.8347 |
3.9917 |
1.0165 |
4.4508 |
1.7754 |
| 4.5306 |
5.3628 |
| H9 |
2.5184 |
2.0442 |
2.4414 |
3.5955 |
3.8361 |
1.0230 |
4.3125 |
4.5306 |
| 1.7754 |
| H10 |
3.3812 |
2.0420 |
3.9917 |
2.8347 |
4.4508 |
1.0165 |
4.5306 |
5.3628 |
1.7754 |
|
Maximum atom distance is 5.3628Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.012 |
|
C1 |
C2 |
N6 |
113.351 |
|
C2 |
C1 |
S3 |
122.012 |
|
C2 |
C1 |
N5 |
113.351 |
|
S3 |
C1 |
N5 |
124.637 |
|
S4 |
C2 |
N6 |
124.637 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.325 |
|
C1 |
N5 |
H8 |
119.637 |
|
C2 |
N6 |
H9 |
119.325 |
|
C2 |
N6 |
H10 |
119.637 |
|
H7 |
N5 |
H8 |
121.037 |
|
H9 |
N6 |
H10 |
121.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.