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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 |
-0.0492 |
0.7694 |
0.0000 |
|
0.6811 |
0.3614 |
0.0000 |
| C2 |
0.0492 |
-0.7694 |
0.0000 |
|
-0.6811 |
-0.3614 |
0.0000 |
| S3 |
1.3100 |
1.7695 |
0.0000 |
|
0.8204 |
2.0430 |
0.0000 |
| S4 |
-1.3100 |
-1.7695 |
0.0000 |
|
-0.8204 |
-2.0430 |
0.0000 |
| N5 |
-1.3100 |
1.2280 |
0.0000 |
|
1.7324 |
-0.4721 |
0.0000 |
| N6 |
1.3100 |
-1.2280 |
0.0000 |
|
-1.7324 |
0.4721 |
0.0000 |
| H7 |
-2.0831 |
0.5573 |
0.0000 |
|
1.5664 |
-1.4820 |
0.0000 |
| H8 |
-1.4854 |
2.2274 |
0.0000 |
|
2.6755 |
-0.0977 |
0.0000 |
| H9 |
2.0831 |
-0.5573 |
0.0000 |
|
-1.5664 |
1.4820 |
0.0000 |
| H10 |
1.4854 |
-2.2274 |
0.0000 |
|
-2.6755 |
0.0977 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5420 |
1.6874 |
2.8347 |
1.3416 |
2.4160 |
2.0449 |
2.0466 |
2.5113 |
3.3669 |
| C2 |
1.5420 |
| 2.8347 |
1.6874 |
2.4160 |
1.3416 |
2.5113 |
3.3669 |
2.0449 |
2.0466 |
| S3 |
1.6874 |
2.8347 |
| 4.4032 |
2.6754 |
2.9974 |
3.6031 |
2.8327 |
2.4519 |
4.0007 |
| S4 |
2.8347 |
1.6874 |
4.4032 |
| 2.9974 |
2.6754 |
2.4519 |
4.0007 |
3.6031 |
2.8327 |
| N5 |
1.3416 |
2.4160 |
2.6754 |
2.9974 |
| 3.5911 |
1.0234 |
1.0147 |
3.8341 |
4.4445 |
| N6 |
2.4160 |
1.3416 |
2.9974 |
2.6754 |
3.5911 |
| 3.8341 |
4.4445 |
1.0234 |
1.0147 |
| H7 |
2.0449 |
2.5113 |
3.6031 |
2.4519 |
1.0234 |
3.8341 |
| 1.7738 |
4.3127 |
4.5264 |
| H8 |
2.0466 |
3.3669 |
2.8327 |
4.0007 |
1.0147 |
4.4445 |
1.7738 |
| 4.5264 |
5.3545 |
| H9 |
2.5113 |
2.0449 |
2.4519 |
3.6031 |
3.8341 |
1.0234 |
4.3127 |
4.5264 |
| 1.7738 |
| H10 |
3.3669 |
2.0466 |
4.0007 |
2.8327 |
4.4445 |
1.0147 |
4.5264 |
5.3545 |
1.7738 |
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Maximum atom distance is 5.3545Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.688 |
|
C1 |
C2 |
N6 |
113.641 |
|
C2 |
C1 |
S3 |
122.688 |
|
C2 |
C1 |
N5 |
113.641 |
|
S3 |
C1 |
N5 |
123.671 |
|
S4 |
C2 |
N6 |
123.671 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.073 |
|
C1 |
N5 |
H8 |
119.938 |
|
C2 |
N6 |
H9 |
119.073 |
|
C2 |
N6 |
H10 |
119.938 |
|
H7 |
N5 |
H8 |
120.989 |
|
H9 |
N6 |
H10 |
120.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.