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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
B3LYP/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0497 |
0.7629 |
0.0000 |
|
0.6764 |
0.3564 |
0.0000 |
| C2 |
0.0497 |
-0.7629 |
0.0000 |
|
-0.6764 |
-0.3564 |
0.0000 |
| S3 |
1.2964 |
1.7363 |
0.0000 |
|
0.8026 |
2.0128 |
0.0000 |
| S4 |
-1.2964 |
-1.7363 |
0.0000 |
|
-0.8026 |
-2.0128 |
0.0000 |
| N5 |
-1.2964 |
1.2154 |
0.0000 |
|
1.7138 |
-0.4699 |
0.0000 |
| N6 |
1.2964 |
-1.2154 |
0.0000 |
|
-1.7138 |
0.4699 |
0.0000 |
| H7 |
-2.0503 |
0.5353 |
0.0000 |
|
1.5281 |
-1.4681 |
0.0000 |
| H8 |
-1.4691 |
2.2053 |
0.0000 |
|
2.6479 |
-0.0996 |
0.0000 |
| H9 |
2.0503 |
-0.5353 |
0.0000 |
|
-1.5281 |
1.4681 |
0.0000 |
| H10 |
1.4691 |
-2.2053 |
0.0000 |
|
-2.6479 |
0.0996 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5290 |
1.6612 |
2.7929 |
1.3263 |
2.3929 |
2.0135 |
2.0236 |
2.4689 |
3.3342 |
| C2 |
1.5290 |
| 2.7929 |
1.6612 |
2.3929 |
1.3263 |
2.4689 |
3.3342 |
2.0135 |
2.0236 |
| S3 |
1.6612 |
2.7929 |
| 4.3338 |
2.6446 |
2.9518 |
3.5557 |
2.8049 |
2.3935 |
3.9454 |
| S4 |
2.7929 |
1.6612 |
4.3338 |
| 2.9518 |
2.6446 |
2.3935 |
3.9454 |
3.5557 |
2.8049 |
| N5 |
1.3263 |
2.3929 |
2.6446 |
2.9518 |
| 3.5541 |
1.0153 |
1.0048 |
3.7770 |
4.3988 |
| N6 |
2.3929 |
1.3263 |
2.9518 |
2.6446 |
3.5541 |
| 3.7770 |
4.3988 |
1.0153 |
1.0048 |
| H7 |
2.0135 |
2.4689 |
3.5557 |
2.3935 |
1.0153 |
3.7770 |
| 1.7682 |
4.2381 |
4.4606 |
| H8 |
2.0236 |
3.3342 |
2.8049 |
3.9454 |
1.0048 |
4.3988 |
1.7682 |
| 4.4606 |
5.2996 |
| H9 |
2.4689 |
2.0135 |
2.3935 |
3.5557 |
3.7770 |
1.0153 |
4.2381 |
4.4606 |
| 1.7682 |
| H10 |
3.3342 |
2.0236 |
3.9454 |
2.8049 |
4.3988 |
1.0048 |
4.4606 |
5.2996 |
1.7682 |
|
Maximum atom distance is 5.2996Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.143 |
|
C1 |
C2 |
N6 |
113.679 |
|
C2 |
C1 |
S3 |
122.143 |
|
C2 |
C1 |
N5 |
113.679 |
|
S3 |
C1 |
N5 |
124.178 |
|
S4 |
C2 |
N6 |
124.178 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.997 |
|
C1 |
N5 |
H8 |
119.844 |
|
C2 |
N6 |
H9 |
117.997 |
|
C2 |
N6 |
H10 |
119.844 |
|
H7 |
N5 |
H8 |
122.159 |
|
H9 |
N6 |
H10 |
122.159 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.