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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
PBEPBE/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0506 |
0.7652 |
0.0000 |
|
0.6766 |
0.3610 |
0.0000 |
| C2 |
0.0506 |
-0.7652 |
0.0000 |
|
-0.6766 |
-0.3610 |
0.0000 |
| S3 |
1.3134 |
1.7483 |
0.0000 |
|
0.7914 |
2.0384 |
0.0000 |
| S4 |
-1.3134 |
-1.7483 |
0.0000 |
|
-0.7914 |
-2.0384 |
0.0000 |
| N5 |
-1.3134 |
1.2047 |
0.0000 |
|
1.7165 |
-0.4795 |
0.0000 |
| N6 |
1.3134 |
-1.2047 |
0.0000 |
|
-1.7165 |
0.4795 |
0.0000 |
| H7 |
-2.0516 |
0.4786 |
0.0000 |
|
1.4896 |
-1.4898 |
0.0000 |
| H8 |
-1.5077 |
2.2053 |
0.0000 |
|
2.6689 |
-0.1162 |
0.0000 |
| H9 |
2.0516 |
-0.4786 |
0.0000 |
|
-1.4896 |
1.4898 |
0.0000 |
| H10 |
1.5077 |
-2.2053 |
0.0000 |
|
-2.6689 |
0.1162 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5338 |
1.6814 |
2.8129 |
1.3370 |
2.3960 |
2.0214 |
2.0487 |
2.4427 |
3.3545 |
| C2 |
1.5338 |
| 2.8129 |
1.6814 |
2.3960 |
1.3370 |
2.4427 |
3.3545 |
2.0214 |
2.0487 |
| S3 |
1.6814 |
2.8129 |
| 4.3734 |
2.6824 |
2.9530 |
3.5966 |
2.8579 |
2.3461 |
3.9584 |
| S4 |
2.8129 |
1.6814 |
4.3734 |
| 2.9530 |
2.6824 |
2.3461 |
3.9584 |
3.5966 |
2.8579 |
| N5 |
1.3370 |
2.3960 |
2.6824 |
2.9530 |
| 3.5644 |
1.0354 |
1.0194 |
3.7626 |
4.4257 |
| N6 |
2.3960 |
1.3370 |
2.9530 |
2.6824 |
3.5644 |
| 3.7626 |
4.4257 |
1.0354 |
1.0194 |
| H7 |
2.0214 |
2.4427 |
3.5966 |
2.3461 |
1.0354 |
3.7626 |
| 1.8103 |
4.2135 |
4.4579 |
| H8 |
2.0487 |
3.3545 |
2.8579 |
3.9584 |
1.0194 |
4.4257 |
1.8103 |
| 4.4579 |
5.3429 |
| H9 |
2.4427 |
2.0214 |
2.3461 |
3.5966 |
3.7626 |
1.0354 |
4.2135 |
4.4579 |
| 1.8103 |
| H10 |
3.3545 |
2.0487 |
3.9584 |
2.8579 |
4.4257 |
1.0194 |
4.4579 |
5.3429 |
1.8103 |
|
Maximum atom distance is 5.3429Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.998 |
|
C1 |
C2 |
N6 |
112.973 |
|
C2 |
C1 |
S3 |
121.998 |
|
C2 |
C1 |
N5 |
112.973 |
|
S3 |
C1 |
N5 |
125.029 |
|
S4 |
C2 |
N6 |
125.029 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
116.290 |
|
C1 |
N5 |
H8 |
120.180 |
|
C2 |
N6 |
H9 |
116.290 |
|
C2 |
N6 |
H10 |
120.180 |
|
H7 |
N5 |
H8 |
123.531 |
|
H9 |
N6 |
H10 |
123.531 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.