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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
PBE1PBE/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0504 |
0.7603 |
0.0000 |
|
0.6717 |
0.3598 |
0.0000 |
| C2 |
0.0504 |
-0.7603 |
0.0000 |
|
-0.6717 |
-0.3598 |
0.0000 |
| S3 |
1.2947 |
1.7259 |
0.0000 |
|
0.7785 |
2.0122 |
0.0000 |
| S4 |
-1.2947 |
-1.7259 |
0.0000 |
|
-0.7785 |
-2.0122 |
0.0000 |
| N5 |
-1.2947 |
1.2037 |
0.0000 |
|
1.7067 |
-0.4609 |
0.0000 |
| N6 |
1.2947 |
-1.2037 |
0.0000 |
|
-1.7067 |
0.4609 |
0.0000 |
| H7 |
-2.0405 |
0.5143 |
0.0000 |
|
1.5167 |
-1.4586 |
0.0000 |
| H8 |
-1.4754 |
2.1915 |
0.0000 |
|
2.6403 |
-0.0910 |
0.0000 |
| H9 |
2.0405 |
-0.5143 |
0.0000 |
|
-1.5167 |
1.4586 |
0.0000 |
| H10 |
1.4754 |
-2.1915 |
0.0000 |
|
-2.6403 |
0.0910 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5240 |
1.6558 |
2.7802 |
1.3209 |
2.3805 |
2.0052 |
2.0196 |
2.4488 |
3.3229 |
| C2 |
1.5240 |
| 2.7802 |
1.6558 |
2.3805 |
1.3209 |
2.4488 |
3.3229 |
2.0052 |
2.0196 |
| S3 |
1.6558 |
2.7802 |
| 4.3151 |
2.6415 |
2.9296 |
3.5485 |
2.8089 |
2.3610 |
3.9216 |
| S4 |
2.7802 |
1.6558 |
4.3151 |
| 2.9296 |
2.6415 |
2.3610 |
3.9216 |
3.5485 |
2.8089 |
| N5 |
1.3209 |
2.3805 |
2.6415 |
2.9296 |
| 3.5357 |
1.0157 |
1.0042 |
3.7517 |
4.3819 |
| N6 |
2.3805 |
1.3209 |
2.9296 |
2.6415 |
3.5357 |
| 3.7517 |
4.3819 |
1.0157 |
1.0042 |
| H7 |
2.0052 |
2.4488 |
3.5485 |
2.3610 |
1.0157 |
3.7517 |
| 1.7699 |
4.2086 |
4.4365 |
| H8 |
2.0196 |
3.3229 |
2.8089 |
3.9216 |
1.0042 |
4.3819 |
1.7699 |
| 4.4365 |
5.2838 |
| H9 |
2.4488 |
2.0052 |
2.3610 |
3.5485 |
3.7517 |
1.0157 |
4.2086 |
4.4365 |
| 1.7699 |
| H10 |
3.3229 |
2.0196 |
3.9216 |
2.8089 |
4.3819 |
1.0042 |
4.4365 |
5.2838 |
1.7699 |
|
Maximum atom distance is 5.2838Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.876 |
|
C1 |
C2 |
N6 |
113.409 |
|
C2 |
C1 |
S3 |
121.876 |
|
C2 |
C1 |
N5 |
113.409 |
|
S3 |
C1 |
N5 |
124.716 |
|
S4 |
C2 |
N6 |
124.716 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.634 |
|
C1 |
N5 |
H8 |
119.977 |
|
C2 |
N6 |
H9 |
117.634 |
|
C2 |
N6 |
H10 |
119.977 |
|
H7 |
N5 |
H8 |
122.389 |
|
H9 |
N6 |
H10 |
122.389 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.