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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
MP2/CEP-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0412 |
0.7733 |
0.0000 |
|
0.6805 |
0.3697 |
0.0000 |
| C2 |
0.0412 |
-0.7733 |
0.0000 |
|
-0.6805 |
-0.3697 |
0.0000 |
| S3 |
1.3150 |
1.7514 |
0.0000 |
|
0.8038 |
2.0373 |
0.0000 |
| S4 |
-1.3150 |
-1.7514 |
0.0000 |
|
-0.8038 |
-2.0373 |
0.0000 |
| N5 |
-1.3150 |
1.2343 |
0.0000 |
|
1.7401 |
-0.4743 |
0.0000 |
| N6 |
1.3150 |
-1.2343 |
0.0000 |
|
-1.7401 |
0.4743 |
0.0000 |
| H7 |
-2.0845 |
0.5580 |
0.0000 |
|
1.5667 |
-1.4840 |
0.0000 |
| H8 |
-1.4839 |
2.2387 |
0.0000 |
|
2.6842 |
-0.0924 |
0.0000 |
| H9 |
2.0845 |
-0.5580 |
0.0000 |
|
-1.5667 |
1.4840 |
0.0000 |
| H10 |
1.4839 |
-2.2387 |
0.0000 |
|
-2.6842 |
0.0924 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5489 |
1.6721 |
2.8279 |
1.3547 |
2.4228 |
2.0547 |
2.0564 |
2.5082 |
3.3761 |
| C2 |
1.5489 |
| 2.8279 |
1.6721 |
2.4228 |
1.3547 |
2.5082 |
3.3761 |
2.0547 |
2.0564 |
| S3 |
1.6721 |
2.8279 |
| 4.3802 |
2.6804 |
2.9857 |
3.6029 |
2.8411 |
2.4342 |
3.9936 |
| S4 |
2.8279 |
1.6721 |
4.3802 |
| 2.9857 |
2.6804 |
2.4342 |
3.9936 |
3.6029 |
2.8411 |
| N5 |
1.3547 |
2.4228 |
2.6804 |
2.9857 |
| 3.6072 |
1.0245 |
1.0184 |
3.8431 |
4.4605 |
| N6 |
2.4228 |
1.3547 |
2.9857 |
2.6804 |
3.6072 |
| 3.8431 |
4.4605 |
1.0245 |
1.0184 |
| H7 |
2.0547 |
2.5082 |
3.6029 |
2.4342 |
1.0245 |
3.8431 |
| 1.7847 |
4.3159 |
4.5338 |
| H8 |
2.0564 |
3.3761 |
2.8411 |
3.9936 |
1.0184 |
4.4605 |
1.7847 |
| 4.5338 |
5.3716 |
| H9 |
2.5082 |
2.0547 |
2.4342 |
3.6029 |
3.8431 |
1.0245 |
4.3159 |
4.5338 |
| 1.7847 |
| H10 |
3.3761 |
2.0564 |
3.9936 |
2.8411 |
4.4605 |
1.0184 |
4.5338 |
5.3716 |
1.7847 |
|
Maximum atom distance is 5.3716Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.748 |
|
C1 |
C2 |
N6 |
112.943 |
|
C2 |
C1 |
S3 |
122.748 |
|
C2 |
C1 |
N5 |
112.943 |
|
S3 |
C1 |
N5 |
124.309 |
|
S4 |
C2 |
N6 |
124.309 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.793 |
|
C1 |
N5 |
H8 |
119.440 |
|
C2 |
N6 |
H9 |
118.793 |
|
C2 |
N6 |
H10 |
119.440 |
|
H7 |
N5 |
H8 |
121.768 |
|
H9 |
N6 |
H10 |
121.768 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.