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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
HF/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0529 |
0.7672 |
0.0000 |
|
0.6854 |
0.3488 |
0.0000 |
| C2 |
0.0529 |
-0.7672 |
0.0000 |
|
-0.6854 |
-0.3488 |
0.0000 |
| S3 |
1.2774 |
1.7420 |
0.0000 |
|
0.8381 |
1.9909 |
0.0000 |
| S4 |
-1.2774 |
-1.7420 |
0.0000 |
|
-0.8381 |
-1.9909 |
0.0000 |
| N5 |
-1.2774 |
1.2220 |
0.0000 |
|
1.7047 |
-0.4681 |
0.0000 |
| N6 |
1.2774 |
-1.2220 |
0.0000 |
|
-1.7047 |
0.4681 |
0.0000 |
| H7 |
-2.0335 |
0.5757 |
0.0000 |
|
1.5387 |
-1.4488 |
0.0000 |
| H8 |
-1.4280 |
2.1993 |
0.0000 |
|
2.6205 |
-0.0951 |
0.0000 |
| H9 |
2.0335 |
-0.5757 |
0.0000 |
|
-1.5387 |
1.4488 |
0.0000 |
| H10 |
1.4280 |
-2.1993 |
0.0000 |
|
-2.6205 |
0.0951 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5381 |
1.6492 |
2.7920 |
1.3062 |
2.3930 |
1.9898 |
1.9853 |
2.4813 |
3.3156 |
| C2 |
1.5381 |
| 2.7920 |
1.6492 |
2.3930 |
1.3062 |
2.4813 |
3.3156 |
1.9898 |
1.9853 |
| S3 |
1.6492 |
2.7920 |
| 4.3203 |
2.6072 |
2.9639 |
3.5103 |
2.7438 |
2.4379 |
3.9441 |
| S4 |
2.7920 |
1.6492 |
4.3203 |
| 2.9639 |
2.6072 |
2.4379 |
3.9441 |
3.5103 |
2.7438 |
| N5 |
1.3062 |
2.3930 |
2.6072 |
2.9639 |
| 3.5355 |
0.9947 |
0.9888 |
3.7675 |
4.3616 |
| N6 |
2.3930 |
1.3062 |
2.9639 |
2.6072 |
3.5355 |
| 3.7675 |
4.3616 |
0.9947 |
0.9888 |
| H7 |
1.9898 |
2.4813 |
3.5103 |
2.4379 |
0.9947 |
3.7675 |
| 1.7328 |
4.2269 |
4.4365 |
| H8 |
1.9853 |
3.3156 |
2.7438 |
3.9441 |
0.9888 |
4.3616 |
1.7328 |
| 4.4365 |
5.2444 |
| H9 |
2.4813 |
1.9898 |
2.4379 |
3.5103 |
3.7675 |
0.9947 |
4.2269 |
4.4365 |
| 1.7328 |
| H10 |
3.3156 |
1.9853 |
3.9441 |
2.7438 |
4.3616 |
0.9888 |
4.4365 |
5.2444 |
1.7328 |
|
Maximum atom distance is 5.2444Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.284 |
|
C1 |
C2 |
N6 |
114.321 |
|
C2 |
C1 |
S3 |
122.284 |
|
C2 |
C1 |
N5 |
114.321 |
|
S3 |
C1 |
N5 |
123.396 |
|
S4 |
C2 |
N6 |
123.396 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.106 |
|
C1 |
N5 |
H8 |
119.134 |
|
C2 |
N6 |
H9 |
119.106 |
|
C2 |
N6 |
H10 |
119.134 |
|
H7 |
N5 |
H8 |
121.761 |
|
H9 |
N6 |
H10 |
121.761 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.