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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
B3PW91/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0502 |
0.7613 |
0.0000 |
|
0.6721 |
0.3610 |
0.0000 |
| C2 |
0.0502 |
-0.7613 |
0.0000 |
|
-0.6721 |
-0.3610 |
0.0000 |
| S3 |
1.2966 |
1.7304 |
0.0000 |
|
0.7799 |
2.0167 |
0.0000 |
| S4 |
-1.2966 |
-1.7304 |
0.0000 |
|
-0.7799 |
-2.0167 |
0.0000 |
| N5 |
-1.2966 |
1.2049 |
0.0000 |
|
1.7090 |
-0.4607 |
0.0000 |
| N6 |
1.2966 |
-1.2049 |
0.0000 |
|
-1.7090 |
0.4607 |
0.0000 |
| H7 |
-2.0422 |
0.5143 |
0.0000 |
|
1.5187 |
-1.4589 |
0.0000 |
| H8 |
-1.4786 |
2.1928 |
0.0000 |
|
2.6432 |
-0.0913 |
0.0000 |
| H9 |
2.0422 |
-0.5143 |
0.0000 |
|
-1.5187 |
1.4589 |
0.0000 |
| H10 |
1.4786 |
-2.1928 |
0.0000 |
|
-2.6432 |
0.0913 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5258 |
1.6593 |
2.7860 |
1.3229 |
2.3832 |
2.0072 |
2.0223 |
2.4506 |
3.3263 |
| C2 |
1.5258 |
| 2.7860 |
1.6593 |
2.3832 |
1.3229 |
2.4506 |
3.3263 |
2.0072 |
2.0223 |
| S3 |
1.6593 |
2.7860 |
| 4.3246 |
2.6459 |
2.9353 |
3.5533 |
2.8135 |
2.3653 |
3.9275 |
| S4 |
2.7860 |
1.6593 |
4.3246 |
| 2.9353 |
2.6459 |
2.3653 |
3.9275 |
3.5533 |
2.8135 |
| N5 |
1.3229 |
2.3832 |
2.6459 |
2.9353 |
| 3.5399 |
1.0162 |
1.0046 |
3.7554 |
4.3871 |
| N6 |
2.3832 |
1.3229 |
2.9353 |
2.6459 |
3.5399 |
| 3.7554 |
4.3871 |
1.0162 |
1.0046 |
| H7 |
2.0072 |
2.4506 |
3.5533 |
2.3653 |
1.0162 |
3.7554 |
| 1.7706 |
4.2119 |
4.4413 |
| H8 |
2.0223 |
3.3263 |
2.8135 |
3.9275 |
1.0046 |
4.3871 |
1.7706 |
| 4.4413 |
5.2896 |
| H9 |
2.4506 |
2.0072 |
2.3653 |
3.5533 |
3.7554 |
1.0162 |
4.2119 |
4.4413 |
| 1.7706 |
| H10 |
3.3263 |
2.0223 |
3.9275 |
2.8135 |
4.3871 |
1.0046 |
4.4413 |
5.2896 |
1.7706 |
|
Maximum atom distance is 5.2896Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.962 |
|
C1 |
C2 |
N6 |
113.368 |
|
C2 |
C1 |
S3 |
121.962 |
|
C2 |
C1 |
N5 |
113.368 |
|
S3 |
C1 |
N5 |
124.670 |
|
S4 |
C2 |
N6 |
124.670 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.605 |
|
C1 |
N5 |
H8 |
120.033 |
|
C2 |
N6 |
H9 |
117.605 |
|
C2 |
N6 |
H10 |
120.033 |
|
H7 |
N5 |
H8 |
122.362 |
|
H9 |
N6 |
H10 |
122.362 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.