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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/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0510 |
0.7653 |
0.0000 |
|
0.6794 |
0.3560 |
0.0000 |
| C2 |
0.0510 |
-0.7653 |
0.0000 |
|
-0.6794 |
-0.3560 |
0.0000 |
| S3 |
1.3051 |
1.7490 |
0.0000 |
|
0.8105 |
2.0262 |
0.0000 |
| S4 |
-1.3051 |
-1.7490 |
0.0000 |
|
-0.8105 |
-2.0262 |
0.0000 |
| N5 |
-1.3051 |
1.2128 |
0.0000 |
|
1.7157 |
-0.4800 |
0.0000 |
| N6 |
1.3051 |
-1.2128 |
0.0000 |
|
-1.7157 |
0.4800 |
0.0000 |
| H7 |
-2.0577 |
0.5200 |
0.0000 |
|
1.5177 |
-1.4836 |
0.0000 |
| H8 |
-1.4833 |
2.2093 |
0.0000 |
|
2.6587 |
-0.1118 |
0.0000 |
| H9 |
2.0577 |
-0.5200 |
0.0000 |
|
-1.5177 |
1.4836 |
0.0000 |
| H10 |
1.4833 |
-2.2093 |
0.0000 |
|
-2.6587 |
0.1118 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5340 |
1.6753 |
2.8097 |
1.3315 |
2.3983 |
2.0217 |
2.0338 |
2.4696 |
3.3470 |
| C2 |
1.5340 |
| 2.8097 |
1.6753 |
2.3983 |
1.3315 |
2.4696 |
3.3470 |
2.0217 |
2.0338 |
| S3 |
1.6753 |
2.8097 |
| 4.3645 |
2.6646 |
2.9618 |
3.5803 |
2.8261 |
2.3906 |
3.9623 |
| S4 |
2.8097 |
1.6753 |
4.3645 |
| 2.9618 |
2.6646 |
2.3906 |
3.9623 |
3.5803 |
2.8261 |
| N5 |
1.3315 |
2.3983 |
2.6646 |
2.9618 |
| 3.5632 |
1.0230 |
1.0123 |
3.7830 |
4.4143 |
| N6 |
2.3983 |
1.3315 |
2.9618 |
2.6646 |
3.5632 |
| 3.7830 |
4.4143 |
1.0230 |
1.0123 |
| H7 |
2.0217 |
2.4696 |
3.5803 |
2.3906 |
1.0230 |
3.7830 |
| 1.7843 |
4.2448 |
4.4708 |
| H8 |
2.0338 |
3.3470 |
2.8261 |
3.9623 |
1.0123 |
4.4143 |
1.7843 |
| 4.4708 |
5.3221 |
| H9 |
2.4696 |
2.0217 |
2.3906 |
3.5803 |
3.7830 |
1.0230 |
4.2448 |
4.4708 |
| 1.7843 |
| H10 |
3.3470 |
2.0338 |
3.9623 |
2.8261 |
4.4143 |
1.0123 |
4.4708 |
5.3221 |
1.7843 |
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Maximum atom distance is 5.3221Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.144 |
|
C1 |
C2 |
N6 |
113.453 |
|
C2 |
C1 |
S3 |
122.144 |
|
C2 |
C1 |
N5 |
113.453 |
|
S3 |
C1 |
N5 |
124.403 |
|
S4 |
C2 |
N6 |
124.403 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.731 |
|
C1 |
N5 |
H8 |
119.779 |
|
C2 |
N6 |
H9 |
117.731 |
|
C2 |
N6 |
H10 |
119.779 |
|
H7 |
N5 |
H8 |
122.490 |
|
H9 |
N6 |
H10 |
122.490 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.