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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
HF/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0534 |
0.7689 |
0.0000 |
|
0.6874 |
0.3487 |
0.0000 |
| C2 |
0.0534 |
-0.7689 |
0.0000 |
|
-0.6874 |
-0.3487 |
0.0000 |
| S3 |
1.2850 |
1.7480 |
0.0000 |
|
0.8410 |
1.9998 |
0.0000 |
| S4 |
-1.2850 |
-1.7480 |
0.0000 |
|
-0.8410 |
-1.9998 |
0.0000 |
| N5 |
-1.2850 |
1.2204 |
0.0000 |
|
1.7069 |
-0.4767 |
0.0000 |
| N6 |
1.2850 |
-1.2204 |
0.0000 |
|
-1.7069 |
0.4767 |
0.0000 |
| H7 |
-2.0549 |
0.5848 |
0.0000 |
|
1.5563 |
-1.4637 |
0.0000 |
| H8 |
-1.4408 |
2.2026 |
0.0000 |
|
2.6299 |
-0.1065 |
0.0000 |
| H9 |
2.0549 |
-0.5848 |
0.0000 |
|
-1.5563 |
1.4637 |
0.0000 |
| H10 |
1.4408 |
-2.2026 |
0.0000 |
|
-2.6299 |
0.1065 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5416 |
1.6583 |
2.8021 |
1.3118 |
2.3977 |
2.0100 |
1.9951 |
2.5055 |
3.3261 |
| C2 |
1.5416 |
| 2.8021 |
1.6583 |
2.3977 |
1.3118 |
2.5055 |
3.3261 |
2.0100 |
1.9951 |
| S3 |
1.6583 |
2.8021 |
| 4.3389 |
2.6236 |
2.9684 |
3.5367 |
2.7635 |
2.4566 |
3.9537 |
| S4 |
2.8021 |
1.6583 |
4.3389 |
| 2.9684 |
2.6236 |
2.4566 |
3.9537 |
3.5367 |
2.7635 |
| N5 |
1.3118 |
2.3977 |
2.6236 |
2.9684 |
| 3.5444 |
0.9984 |
0.9945 |
3.7966 |
4.3758 |
| N6 |
2.3977 |
1.3118 |
2.9684 |
2.6236 |
3.5444 |
| 3.7966 |
4.3758 |
0.9984 |
0.9945 |
| H7 |
2.0100 |
2.5055 |
3.5367 |
2.4566 |
0.9984 |
3.7966 |
| 1.7304 |
4.2730 |
4.4710 |
| H8 |
1.9951 |
3.3261 |
2.7635 |
3.9537 |
0.9945 |
4.3758 |
1.7304 |
| 4.4710 |
5.2640 |
| H9 |
2.5055 |
2.0100 |
2.4566 |
3.5367 |
3.7966 |
0.9984 |
4.2730 |
4.4710 |
| 1.7304 |
| H10 |
3.3261 |
1.9951 |
3.9537 |
2.7635 |
4.3758 |
0.9945 |
4.4710 |
5.2640 |
1.7304 |
|
Maximum atom distance is 5.2640Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.214 |
|
C1 |
C2 |
N6 |
114.105 |
|
C2 |
C1 |
S3 |
122.214 |
|
C2 |
C1 |
N5 |
114.105 |
|
S3 |
C1 |
N5 |
123.681 |
|
S4 |
C2 |
N6 |
123.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.324 |
|
C1 |
N5 |
H8 |
119.148 |
|
C2 |
N6 |
H9 |
120.324 |
|
C2 |
N6 |
H10 |
119.148 |
|
H7 |
N5 |
H8 |
120.528 |
|
H9 |
N6 |
H10 |
120.528 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.