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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
MP2/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0418 |
0.7631 |
0.0000 |
|
0.6704 |
0.3668 |
0.0000 |
| C2 |
0.0418 |
-0.7631 |
0.0000 |
|
-0.6704 |
-0.3668 |
0.0000 |
| S3 |
1.2976 |
1.7395 |
0.0000 |
|
0.7939 |
2.0197 |
0.0000 |
| S4 |
-1.2976 |
-1.7395 |
0.0000 |
|
-0.7939 |
-2.0197 |
0.0000 |
| N5 |
-1.2976 |
1.2211 |
0.0000 |
|
1.7217 |
-0.4587 |
0.0000 |
| N6 |
1.2976 |
-1.2211 |
0.0000 |
|
-1.7217 |
0.4587 |
0.0000 |
| H7 |
-2.0690 |
0.5576 |
0.0000 |
|
1.5647 |
-1.4641 |
0.0000 |
| H8 |
-1.4649 |
2.2195 |
0.0000 |
|
2.6583 |
-0.0745 |
0.0000 |
| H9 |
2.0690 |
-0.5576 |
0.0000 |
|
-1.5647 |
1.4641 |
0.0000 |
| H10 |
1.4649 |
-2.2195 |
0.0000 |
|
-2.6583 |
0.0745 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5284 |
1.6575 |
2.7999 |
1.3367 |
2.3939 |
2.0377 |
2.0362 |
2.4899 |
3.3415 |
| C2 |
1.5284 |
| 2.7999 |
1.6575 |
2.3939 |
1.3367 |
2.4899 |
3.3415 |
2.0377 |
2.0362 |
| S3 |
1.6575 |
2.7999 |
| 4.3402 |
2.6464 |
2.9606 |
3.5681 |
2.8039 |
2.4231 |
3.9624 |
| S4 |
2.7999 |
1.6575 |
4.3402 |
| 2.9606 |
2.6464 |
2.4231 |
3.9624 |
3.5681 |
2.8039 |
| N5 |
1.3367 |
2.3939 |
2.6464 |
2.9606 |
| 3.5636 |
1.0176 |
1.0123 |
3.8076 |
4.4123 |
| N6 |
2.3939 |
1.3367 |
2.9606 |
2.6464 |
3.5636 |
| 3.8076 |
4.4123 |
1.0176 |
1.0123 |
| H7 |
2.0377 |
2.4899 |
3.5681 |
2.4231 |
1.0176 |
3.8076 |
| 1.7683 |
4.2857 |
4.4945 |
| H8 |
2.0362 |
3.3415 |
2.8039 |
3.9624 |
1.0123 |
4.4123 |
1.7683 |
| 4.4945 |
5.3186 |
| H9 |
2.4899 |
2.0377 |
2.4231 |
3.5681 |
3.8076 |
1.0176 |
4.2857 |
4.4945 |
| 1.7683 |
| H10 |
3.3415 |
2.0362 |
3.9624 |
2.8039 |
4.4123 |
1.0123 |
4.4945 |
5.3186 |
1.7683 |
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Maximum atom distance is 5.3186Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.957 |
|
C1 |
C2 |
N6 |
113.173 |
|
C2 |
C1 |
S3 |
122.957 |
|
C2 |
C1 |
N5 |
113.173 |
|
S3 |
C1 |
N5 |
123.869 |
|
S4 |
C2 |
N6 |
123.869 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.262 |
|
C1 |
N5 |
H8 |
119.553 |
|
C2 |
N6 |
H9 |
119.262 |
|
C2 |
N6 |
H10 |
119.553 |
|
H7 |
N5 |
H8 |
121.185 |
|
H9 |
N6 |
H10 |
121.185 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.