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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
MP3=FULL/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0498 |
0.7589 |
0.0000 |
|
0.6724 |
0.3555 |
0.0000 |
| C2 |
0.0498 |
-0.7589 |
0.0000 |
|
-0.6724 |
-0.3555 |
0.0000 |
| S3 |
1.2903 |
1.7232 |
0.0000 |
|
0.7909 |
2.0022 |
0.0000 |
| S4 |
-1.2903 |
-1.7232 |
0.0000 |
|
-0.7909 |
-2.0022 |
0.0000 |
| N5 |
-1.2903 |
1.2041 |
0.0000 |
|
1.7019 |
-0.4675 |
0.0000 |
| N6 |
1.2903 |
-1.2041 |
0.0000 |
|
-1.7019 |
0.4675 |
0.0000 |
| H7 |
-2.0377 |
0.5297 |
0.0000 |
|
1.5193 |
-1.4575 |
0.0000 |
| H8 |
-1.4621 |
2.1879 |
0.0000 |
|
2.6296 |
-0.0981 |
0.0000 |
| H9 |
2.0377 |
-0.5297 |
0.0000 |
|
-1.5193 |
1.4575 |
0.0000 |
| H10 |
1.4621 |
-2.1879 |
0.0000 |
|
-2.6296 |
0.0981 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5211 |
1.6510 |
2.7748 |
1.3180 |
2.3769 |
2.0011 |
2.0091 |
2.4531 |
3.3120 |
| C2 |
1.5211 |
| 2.7748 |
1.6510 |
2.3769 |
1.3180 |
2.4531 |
3.3120 |
2.0011 |
2.0091 |
| S3 |
1.6510 |
2.7748 |
| 4.3055 |
2.6324 |
2.9273 |
3.5355 |
2.7914 |
2.3735 |
3.9148 |
| S4 |
2.7748 |
1.6510 |
4.3055 |
| 2.9273 |
2.6324 |
2.3735 |
3.9148 |
3.5355 |
2.7914 |
| N5 |
1.3180 |
2.3769 |
2.6324 |
2.9273 |
| 3.5298 |
1.0067 |
0.9986 |
3.7526 |
4.3682 |
| N6 |
2.3769 |
1.3180 |
2.9273 |
2.6324 |
3.5298 |
| 3.7526 |
4.3682 |
1.0067 |
0.9986 |
| H7 |
2.0011 |
2.4531 |
3.5355 |
2.3735 |
1.0067 |
3.7526 |
| 1.7553 |
4.2108 |
4.4309 |
| H8 |
2.0091 |
3.3120 |
2.7914 |
3.9148 |
0.9986 |
4.3682 |
1.7553 |
| 4.4309 |
5.2628 |
| H9 |
2.4531 |
2.0011 |
2.3735 |
3.5355 |
3.7526 |
1.0067 |
4.2108 |
4.4309 |
| 1.7553 |
| H10 |
3.3120 |
2.0091 |
3.9148 |
2.7914 |
4.3682 |
0.9986 |
4.4309 |
5.2628 |
1.7553 |
|
Maximum atom distance is 5.2628Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.983 |
|
C1 |
C2 |
N6 |
113.494 |
|
C2 |
C1 |
S3 |
121.983 |
|
C2 |
C1 |
N5 |
113.494 |
|
S3 |
C1 |
N5 |
124.523 |
|
S4 |
C2 |
N6 |
124.523 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.191 |
|
C1 |
N5 |
H8 |
119.644 |
|
C2 |
N6 |
H9 |
118.191 |
|
C2 |
N6 |
H10 |
119.644 |
|
H7 |
N5 |
H8 |
122.166 |
|
H9 |
N6 |
H10 |
122.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.