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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/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0629 |
0.7557 |
0.0000 |
|
0.6754 |
0.3450 |
0.0000 |
| C2 |
0.0629 |
-0.7557 |
0.0000 |
|
-0.6754 |
-0.3450 |
0.0000 |
| S3 |
1.3175 |
1.7857 |
0.0000 |
|
0.8229 |
2.0609 |
0.0000 |
| S4 |
-1.3175 |
-1.7857 |
0.0000 |
|
-0.8229 |
-2.0609 |
0.0000 |
| N5 |
-1.3175 |
1.2147 |
0.0000 |
|
1.7268 |
-0.4792 |
0.0000 |
| N6 |
1.3175 |
-1.2147 |
0.0000 |
|
-1.7268 |
0.4792 |
0.0000 |
| H7 |
-2.0891 |
0.5515 |
0.0000 |
|
1.5699 |
-1.4845 |
0.0000 |
| H8 |
-1.4900 |
2.2087 |
0.0000 |
|
2.6623 |
-0.1018 |
0.0000 |
| H9 |
2.0891 |
-0.5515 |
0.0000 |
|
-1.5699 |
1.4845 |
0.0000 |
| H10 |
1.4900 |
-2.2087 |
0.0000 |
|
-2.6623 |
0.1018 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5167 |
1.7223 |
2.8343 |
1.3359 |
2.4059 |
2.0364 |
2.0365 |
2.5179 |
3.3465 |
| C2 |
1.5167 |
| 2.8343 |
1.7223 |
2.4059 |
1.3359 |
2.5179 |
3.3465 |
2.0364 |
2.0365 |
| S3 |
1.7223 |
2.8343 |
| 4.4383 |
2.6962 |
3.0004 |
3.6233 |
2.8391 |
2.4612 |
3.9981 |
| S4 |
2.8343 |
1.7223 |
4.4383 |
| 3.0004 |
2.6962 |
2.4612 |
3.9981 |
3.6233 |
2.8391 |
| N5 |
1.3359 |
2.4059 |
2.6962 |
3.0004 |
| 3.5840 |
1.0175 |
1.0088 |
3.8372 |
4.4274 |
| N6 |
2.4059 |
1.3359 |
3.0004 |
2.6962 |
3.5840 |
| 3.8372 |
4.4274 |
1.0175 |
1.0088 |
| H7 |
2.0364 |
2.5179 |
3.6233 |
2.4612 |
1.0175 |
3.8372 |
| 1.7622 |
4.3213 |
4.5197 |
| H8 |
2.0365 |
3.3465 |
2.8391 |
3.9981 |
1.0088 |
4.4274 |
1.7622 |
| 4.5197 |
5.3285 |
| H9 |
2.5179 |
2.0364 |
2.4612 |
3.6233 |
3.8372 |
1.0175 |
4.3213 |
4.5197 |
| 1.7622 |
| H10 |
3.3465 |
2.0365 |
3.9981 |
2.8391 |
4.4274 |
1.0088 |
4.5197 |
5.3285 |
1.7622 |
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Maximum atom distance is 5.3285Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.970 |
|
C1 |
C2 |
N6 |
114.851 |
|
C2 |
C1 |
S3 |
121.970 |
|
C2 |
C1 |
N5 |
114.851 |
|
S3 |
C1 |
N5 |
123.178 |
|
S4 |
C2 |
N6 |
123.178 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.223 |
|
C1 |
N5 |
H8 |
119.937 |
|
C2 |
N6 |
H9 |
119.223 |
|
C2 |
N6 |
H10 |
119.937 |
|
H7 |
N5 |
H8 |
120.839 |
|
H9 |
N6 |
H10 |
120.839 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.