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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
B3PW91/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0484 |
0.7637 |
0.0000 |
|
0.6781 |
0.3546 |
0.0000 |
| C2 |
0.0484 |
-0.7637 |
0.0000 |
|
-0.6781 |
-0.3546 |
0.0000 |
| S3 |
1.2982 |
1.7438 |
0.0000 |
|
0.8179 |
2.0143 |
0.0000 |
| S4 |
-1.2982 |
-1.7438 |
0.0000 |
|
-0.8179 |
-2.0143 |
0.0000 |
| N5 |
-1.2982 |
1.2133 |
0.0000 |
|
1.7106 |
-0.4809 |
0.0000 |
| N6 |
1.2982 |
-1.2133 |
0.0000 |
|
-1.7106 |
0.4809 |
0.0000 |
| H7 |
-2.0608 |
0.5380 |
0.0000 |
|
1.5287 |
-1.4831 |
0.0000 |
| H8 |
-1.4760 |
2.2069 |
0.0000 |
|
2.6524 |
-0.1177 |
0.0000 |
| H9 |
2.0608 |
-0.5380 |
0.0000 |
|
-1.5287 |
1.4831 |
0.0000 |
| H10 |
1.4760 |
-2.2069 |
0.0000 |
|
-2.6524 |
0.1177 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5305 |
1.6655 |
2.8017 |
1.3282 |
2.3921 |
2.0250 |
2.0300 |
2.4786 |
3.3389 |
| C2 |
1.5305 |
| 2.8017 |
1.6655 |
2.3921 |
1.3282 |
2.4786 |
3.3389 |
2.0250 |
2.0300 |
| S3 |
1.6655 |
2.8017 |
| 4.3480 |
2.6500 |
2.9572 |
3.5689 |
2.8126 |
2.4060 |
3.9547 |
| S4 |
2.8017 |
1.6655 |
4.3480 |
| 2.9572 |
2.6500 |
2.4060 |
3.9547 |
3.5689 |
2.8126 |
| N5 |
1.3282 |
2.3921 |
2.6500 |
2.9572 |
| 3.5538 |
1.0187 |
1.0094 |
3.7882 |
4.4039 |
| N6 |
2.3921 |
1.3282 |
2.9572 |
2.6500 |
3.5538 |
| 3.7882 |
4.4039 |
1.0187 |
1.0094 |
| H7 |
2.0250 |
2.4786 |
3.5689 |
2.4060 |
1.0187 |
3.7882 |
| 1.7684 |
4.2599 |
4.4771 |
| H8 |
2.0300 |
3.3389 |
2.8126 |
3.9547 |
1.0094 |
4.4039 |
1.7684 |
| 4.4771 |
5.3100 |
| H9 |
2.4786 |
2.0250 |
2.4060 |
3.5689 |
3.7882 |
1.0187 |
4.2599 |
4.4771 |
| 1.7684 |
| H10 |
3.3389 |
2.0300 |
3.9547 |
2.8126 |
4.4039 |
1.0094 |
4.4771 |
5.3100 |
1.7684 |
|
Maximum atom distance is 5.3100Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.421 |
|
C1 |
C2 |
N6 |
113.415 |
|
C2 |
C1 |
S3 |
122.421 |
|
C2 |
C1 |
N5 |
113.415 |
|
S3 |
C1 |
N5 |
124.164 |
|
S4 |
C2 |
N6 |
124.164 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.691 |
|
C1 |
N5 |
H8 |
119.934 |
|
C2 |
N6 |
H9 |
118.691 |
|
C2 |
N6 |
H10 |
119.934 |
|
H7 |
N5 |
H8 |
121.375 |
|
H9 |
N6 |
H10 |
121.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.