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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/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0512 |
0.7630 |
0.0000 |
|
0.6761 |
0.3573 |
0.0000 |
| C2 |
0.0512 |
-0.7630 |
0.0000 |
|
-0.6761 |
-0.3573 |
0.0000 |
| S3 |
1.3032 |
1.7388 |
0.0000 |
|
0.7948 |
2.0223 |
0.0000 |
| S4 |
-1.3032 |
-1.7388 |
0.0000 |
|
-0.7948 |
-2.0223 |
0.0000 |
| N5 |
-1.3032 |
1.2040 |
0.0000 |
|
1.7091 |
-0.4763 |
0.0000 |
| N6 |
1.3032 |
-1.2040 |
0.0000 |
|
-1.7091 |
0.4763 |
0.0000 |
| H7 |
-2.0471 |
0.5004 |
0.0000 |
|
1.5012 |
-1.4790 |
0.0000 |
| H8 |
-1.4893 |
2.1982 |
0.0000 |
|
2.6529 |
-0.1123 |
0.0000 |
| H9 |
2.0471 |
-0.5004 |
0.0000 |
|
-1.5012 |
1.4790 |
0.0000 |
| H10 |
1.4893 |
-2.1982 |
0.0000 |
|
-2.6529 |
0.1123 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5295 |
1.6693 |
2.7976 |
1.3274 |
2.3882 |
2.0131 |
2.0317 |
2.4493 |
3.3380 |
| C2 |
1.5295 |
| 2.7976 |
1.6693 |
2.3882 |
1.3274 |
2.4493 |
3.3380 |
2.0131 |
2.0317 |
| S3 |
1.6693 |
2.7976 |
| 4.3459 |
2.6607 |
2.9428 |
3.5718 |
2.8300 |
2.3595 |
3.9414 |
| S4 |
2.7976 |
1.6693 |
4.3459 |
| 2.9428 |
2.6607 |
2.3595 |
3.9414 |
3.5718 |
2.8300 |
| N5 |
1.3274 |
2.3882 |
2.6607 |
2.9428 |
| 3.5484 |
1.0240 |
1.0115 |
3.7589 |
4.4015 |
| N6 |
2.3882 |
1.3274 |
2.9428 |
2.6607 |
3.5484 |
| 3.7589 |
4.4015 |
1.0240 |
1.0115 |
| H7 |
2.0131 |
2.4493 |
3.5718 |
2.3595 |
1.0240 |
3.7589 |
| 1.7872 |
4.2147 |
4.4484 |
| H8 |
2.0317 |
3.3380 |
2.8300 |
3.9414 |
1.0115 |
4.4015 |
1.7872 |
| 4.4484 |
5.3105 |
| H9 |
2.4493 |
2.0131 |
2.3595 |
3.5718 |
3.7589 |
1.0240 |
4.2147 |
4.4484 |
| 1.7872 |
| H10 |
3.3380 |
2.0317 |
3.9414 |
2.8300 |
4.4015 |
1.0115 |
4.4484 |
5.3105 |
1.7872 |
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Maximum atom distance is 5.3105Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.933 |
|
C1 |
C2 |
N6 |
113.240 |
|
C2 |
C1 |
S3 |
121.933 |
|
C2 |
C1 |
N5 |
113.240 |
|
S3 |
C1 |
N5 |
124.827 |
|
S4 |
C2 |
N6 |
124.827 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.192 |
|
C1 |
N5 |
H8 |
120.004 |
|
C2 |
N6 |
H9 |
117.192 |
|
C2 |
N6 |
H10 |
120.004 |
|
H7 |
N5 |
H8 |
122.804 |
|
H9 |
N6 |
H10 |
122.804 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.