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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
MP2/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0399 |
0.7628 |
0.0000 |
|
0.6702 |
0.3665 |
0.0000 |
| C2 |
0.0399 |
-0.7628 |
0.0000 |
|
-0.6702 |
-0.3665 |
0.0000 |
| S3 |
1.2992 |
1.7342 |
0.0000 |
|
0.7940 |
2.0162 |
0.0000 |
| S4 |
-1.2992 |
-1.7342 |
0.0000 |
|
-0.7940 |
-2.0162 |
0.0000 |
| N5 |
-1.2992 |
1.2234 |
0.0000 |
|
1.7233 |
-0.4635 |
0.0000 |
| N6 |
1.2992 |
-1.2234 |
0.0000 |
|
-1.7233 |
0.4635 |
0.0000 |
| H7 |
-2.0648 |
0.5592 |
0.0000 |
|
1.5599 |
-1.4638 |
0.0000 |
| H8 |
-1.4679 |
2.2170 |
0.0000 |
|
2.6576 |
-0.0854 |
0.0000 |
| H9 |
2.0648 |
-0.5592 |
0.0000 |
|
-1.5599 |
1.4638 |
0.0000 |
| H10 |
1.4679 |
-2.2170 |
0.0000 |
|
-2.6576 |
0.0854 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5277 |
1.6544 |
2.7966 |
1.3409 |
2.3955 |
2.0351 |
2.0381 |
2.4854 |
3.3396 |
| C2 |
1.5277 |
| 2.7966 |
1.6544 |
2.3955 |
1.3409 |
2.4854 |
3.3396 |
2.0351 |
2.0381 |
| S3 |
1.6544 |
2.7966 |
| 4.3339 |
2.6482 |
2.9577 |
3.5633 |
2.8089 |
2.4178 |
3.9549 |
| S4 |
2.7966 |
1.6544 |
4.3339 |
| 2.9577 |
2.6482 |
2.4178 |
3.9549 |
3.5633 |
2.8089 |
| N5 |
1.3409 |
2.3955 |
2.6482 |
2.9577 |
| 3.5692 |
1.0136 |
1.0078 |
3.8071 |
4.4152 |
| N6 |
2.3955 |
1.3409 |
2.9577 |
2.6482 |
3.5692 |
| 3.8071 |
4.4152 |
1.0136 |
1.0078 |
| H7 |
2.0351 |
2.4854 |
3.5633 |
2.4178 |
1.0136 |
3.8071 |
| 1.7620 |
4.2784 |
4.4931 |
| H8 |
2.0381 |
3.3396 |
2.8089 |
3.9549 |
1.0078 |
4.4152 |
1.7620 |
| 4.4931 |
5.3179 |
| H9 |
2.4854 |
2.0351 |
2.4178 |
3.5633 |
3.8071 |
1.0136 |
4.2784 |
4.4931 |
| 1.7620 |
| H10 |
3.3396 |
2.0381 |
3.9549 |
2.8089 |
4.4152 |
1.0078 |
4.4931 |
5.3179 |
1.7620 |
|
Maximum atom distance is 5.3179Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.965 |
|
C1 |
C2 |
N6 |
113.084 |
|
C2 |
C1 |
S3 |
122.965 |
|
C2 |
C1 |
N5 |
113.084 |
|
S3 |
C1 |
N5 |
123.951 |
|
S4 |
C2 |
N6 |
123.951 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.964 |
|
C1 |
N5 |
H8 |
119.726 |
|
C2 |
N6 |
H9 |
118.964 |
|
C2 |
N6 |
H10 |
119.726 |
|
H7 |
N5 |
H8 |
121.310 |
|
H9 |
N6 |
H10 |
121.310 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.