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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/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0698 |
0.7566 |
0.0000 |
|
0.6821 |
0.3346 |
0.0000 |
| C2 |
0.0698 |
-0.7566 |
0.0000 |
|
-0.6821 |
-0.3346 |
0.0000 |
| S3 |
1.3186 |
1.7737 |
0.0000 |
|
0.8268 |
2.0496 |
0.0000 |
| S4 |
-1.3186 |
-1.7737 |
0.0000 |
|
-0.8268 |
-2.0496 |
0.0000 |
| N5 |
-1.3186 |
1.2069 |
0.0000 |
|
1.7172 |
-0.4965 |
0.0000 |
| N6 |
1.3186 |
-1.2069 |
0.0000 |
|
-1.7172 |
0.4965 |
0.0000 |
| H7 |
-2.0861 |
0.5263 |
0.0000 |
|
1.5362 |
-1.5063 |
0.0000 |
| H8 |
-1.4969 |
2.2064 |
0.0000 |
|
2.6632 |
-0.1280 |
0.0000 |
| H9 |
2.0861 |
-0.5263 |
0.0000 |
|
-1.5362 |
1.5063 |
0.0000 |
| H10 |
1.4969 |
-2.2064 |
0.0000 |
|
-2.6632 |
0.1280 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5196 |
1.7211 |
2.8216 |
1.3274 |
2.4047 |
2.0294 |
2.0343 |
2.5087 |
3.3517 |
| C2 |
1.5196 |
| 2.8216 |
1.7211 |
2.4047 |
1.3274 |
2.5087 |
3.3517 |
2.0294 |
2.0343 |
| S3 |
1.7211 |
2.8216 |
| 4.4202 |
2.6973 |
2.9806 |
3.6260 |
2.8486 |
2.4247 |
3.9840 |
| S4 |
2.8216 |
1.7211 |
4.4202 |
| 2.9806 |
2.6973 |
2.4247 |
3.9840 |
3.6260 |
2.8486 |
| N5 |
1.3274 |
2.4047 |
2.6973 |
2.9806 |
| 3.5750 |
1.0259 |
1.0153 |
3.8204 |
4.4246 |
| N6 |
2.4047 |
1.3274 |
2.9806 |
2.6973 |
3.5750 |
| 3.8204 |
4.4246 |
1.0259 |
1.0153 |
| H7 |
2.0294 |
2.5087 |
3.6260 |
2.4247 |
1.0259 |
3.8204 |
| 1.7804 |
4.3030 |
4.5062 |
| H8 |
2.0343 |
3.3517 |
2.8486 |
3.9840 |
1.0153 |
4.4246 |
1.7804 |
| 4.5062 |
5.3325 |
| H9 |
2.5087 |
2.0294 |
2.4247 |
3.6260 |
3.8204 |
1.0259 |
4.3030 |
4.5062 |
| 1.7804 |
| H10 |
3.3517 |
2.0343 |
3.9840 |
2.8486 |
4.4246 |
1.0153 |
4.5062 |
5.3325 |
1.7804 |
|
Maximum atom distance is 5.3325Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
120.954 |
|
C1 |
C2 |
N6 |
115.102 |
|
C2 |
C1 |
S3 |
120.954 |
|
C2 |
C1 |
N5 |
115.102 |
|
S3 |
C1 |
N5 |
123.944 |
|
S4 |
C2 |
N6 |
123.944 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.607 |
|
C1 |
N5 |
H8 |
119.949 |
|
C2 |
N6 |
H9 |
118.607 |
|
C2 |
N6 |
H10 |
119.949 |
|
H7 |
N5 |
H8 |
121.444 |
|
H9 |
N6 |
H10 |
121.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.