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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/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0481 |
0.7660 |
0.0000 |
|
0.6778 |
0.3600 |
0.0000 |
| C2 |
0.0481 |
-0.7660 |
0.0000 |
|
-0.6778 |
-0.3600 |
0.0000 |
| S3 |
1.2961 |
1.7413 |
0.0000 |
|
0.8053 |
2.0158 |
0.0000 |
| S4 |
-1.2961 |
-1.7413 |
0.0000 |
|
-0.8053 |
-2.0158 |
0.0000 |
| N5 |
-1.2961 |
1.2133 |
0.0000 |
|
1.7122 |
-0.4692 |
0.0000 |
| N6 |
1.2961 |
-1.2133 |
0.0000 |
|
-1.7122 |
0.4692 |
0.0000 |
| H7 |
-2.0560 |
0.5464 |
0.0000 |
|
1.5418 |
-1.4658 |
0.0000 |
| H8 |
-1.4655 |
2.2040 |
0.0000 |
|
2.6450 |
-0.0950 |
0.0000 |
| H9 |
2.0560 |
-0.5464 |
0.0000 |
|
-1.5418 |
1.4658 |
0.0000 |
| H10 |
1.4655 |
-2.2040 |
0.0000 |
|
-2.6450 |
0.0950 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5350 |
1.6607 |
2.8008 |
1.3257 |
2.3925 |
2.0199 |
2.0191 |
2.4798 |
3.3334 |
| C2 |
1.5350 |
| 2.8008 |
1.6607 |
2.3925 |
1.3257 |
2.4798 |
3.3334 |
2.0199 |
2.0191 |
| S3 |
1.6607 |
2.8008 |
| 4.3414 |
2.6453 |
2.9546 |
3.5587 |
2.8000 |
2.4107 |
3.9490 |
| S4 |
2.8008 |
1.6607 |
4.3414 |
| 2.9546 |
2.6453 |
2.4107 |
3.9490 |
3.5587 |
2.8000 |
| N5 |
1.3257 |
2.3925 |
2.6453 |
2.9546 |
| 3.5507 |
1.0111 |
1.0051 |
3.7859 |
4.3936 |
| N6 |
2.3925 |
1.3257 |
2.9546 |
2.6453 |
3.5507 |
| 3.7859 |
4.3936 |
1.0111 |
1.0051 |
| H7 |
2.0199 |
2.4798 |
3.5587 |
2.4107 |
1.0111 |
3.7859 |
| 1.7596 |
4.2548 |
4.4683 |
| H8 |
2.0191 |
3.3334 |
2.8000 |
3.9490 |
1.0051 |
4.3936 |
1.7596 |
| 4.4683 |
5.2935 |
| H9 |
2.4798 |
2.0199 |
2.4107 |
3.5587 |
3.7859 |
1.0111 |
4.2548 |
4.4683 |
| 1.7596 |
| H10 |
3.3334 |
2.0191 |
3.9490 |
2.8000 |
4.3936 |
1.0051 |
4.4683 |
5.2935 |
1.7596 |
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Maximum atom distance is 5.2935Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.375 |
|
C1 |
C2 |
N6 |
113.308 |
|
C2 |
C1 |
S3 |
122.375 |
|
C2 |
C1 |
N5 |
113.308 |
|
S3 |
C1 |
N5 |
124.317 |
|
S4 |
C2 |
N6 |
124.317 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.015 |
|
C1 |
N5 |
H8 |
119.424 |
|
C2 |
N6 |
H9 |
119.015 |
|
C2 |
N6 |
H10 |
119.424 |
|
H7 |
N5 |
H8 |
121.561 |
|
H9 |
N6 |
H10 |
121.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.