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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
PBEPBE/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0502 |
0.7638 |
0.0000 |
|
0.6748 |
0.3614 |
0.0000 |
| C2 |
0.0502 |
-0.7638 |
0.0000 |
|
-0.6748 |
-0.3614 |
0.0000 |
| S3 |
1.3084 |
1.7489 |
0.0000 |
|
0.7922 |
2.0355 |
0.0000 |
| S4 |
-1.3084 |
-1.7489 |
0.0000 |
|
-0.7922 |
-2.0355 |
0.0000 |
| N5 |
-1.3084 |
1.2094 |
0.0000 |
|
1.7185 |
-0.4707 |
0.0000 |
| N6 |
1.3084 |
-1.2094 |
0.0000 |
|
-1.7185 |
0.4707 |
0.0000 |
| H7 |
-2.0586 |
0.5070 |
0.0000 |
|
1.5191 |
-1.4789 |
0.0000 |
| H8 |
-1.4964 |
2.2059 |
0.0000 |
|
2.6635 |
-0.1032 |
0.0000 |
| H9 |
2.0586 |
-0.5070 |
0.0000 |
|
-1.5191 |
1.4789 |
0.0000 |
| H10 |
1.4964 |
-2.2059 |
0.0000 |
|
-2.6635 |
0.1032 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5310 |
1.6782 |
2.8102 |
1.3348 |
2.3958 |
2.0247 |
2.0423 |
2.4621 |
3.3483 |
| C2 |
1.5310 |
| 2.8102 |
1.6782 |
2.3958 |
1.3348 |
2.4621 |
3.3483 |
2.0247 |
2.0423 |
| S3 |
1.6782 |
2.8102 |
| 4.3684 |
2.6719 |
2.9584 |
3.5887 |
2.8418 |
2.3774 |
3.9593 |
| S4 |
2.8102 |
1.6782 |
4.3684 |
| 2.9584 |
2.6719 |
2.3774 |
3.9593 |
3.5887 |
2.8418 |
| N5 |
1.3348 |
2.3958 |
2.6719 |
2.9584 |
| 3.5635 |
1.0277 |
1.0140 |
3.7793 |
4.4194 |
| N6 |
2.3958 |
1.3348 |
2.9584 |
2.6719 |
3.5635 |
| 3.7793 |
4.4194 |
1.0277 |
1.0140 |
| H7 |
2.0247 |
2.4621 |
3.5887 |
2.3774 |
1.0277 |
3.7793 |
| 1.7895 |
4.2402 |
4.4718 |
| H8 |
2.0423 |
3.3483 |
2.8418 |
3.9593 |
1.0140 |
4.4194 |
1.7895 |
| 4.4718 |
5.3311 |
| H9 |
2.4621 |
2.0247 |
2.3774 |
3.5887 |
3.7793 |
1.0277 |
4.2402 |
4.4718 |
| 1.7895 |
| H10 |
3.3483 |
2.0423 |
3.9593 |
2.8418 |
4.4194 |
1.0140 |
4.4718 |
5.3311 |
1.7895 |
|
Maximum atom distance is 5.3311Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.181 |
|
C1 |
C2 |
N6 |
113.265 |
|
C2 |
C1 |
S3 |
122.181 |
|
C2 |
C1 |
N5 |
113.265 |
|
S3 |
C1 |
N5 |
124.554 |
|
S4 |
C2 |
N6 |
124.554 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.378 |
|
C1 |
N5 |
H8 |
120.184 |
|
C2 |
N6 |
H9 |
117.378 |
|
C2 |
N6 |
H10 |
120.184 |
|
H7 |
N5 |
H8 |
122.438 |
|
H9 |
N6 |
H10 |
122.438 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.