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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-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0470 |
0.7680 |
0.0000 |
|
0.6798 |
0.3604 |
0.0000 |
| C2 |
0.0470 |
-0.7680 |
0.0000 |
|
-0.6798 |
-0.3604 |
0.0000 |
| S3 |
1.3013 |
1.7437 |
0.0000 |
|
0.8093 |
2.0196 |
0.0000 |
| S4 |
-1.3013 |
-1.7437 |
0.0000 |
|
-0.8093 |
-2.0196 |
0.0000 |
| N5 |
-1.3013 |
1.2172 |
0.0000 |
|
1.7172 |
-0.4756 |
0.0000 |
| N6 |
1.3013 |
-1.2172 |
0.0000 |
|
-1.7172 |
0.4756 |
0.0000 |
| H7 |
-2.0579 |
0.5375 |
0.0000 |
|
1.5318 |
-1.4756 |
0.0000 |
| H8 |
-1.4729 |
2.2124 |
0.0000 |
|
2.6558 |
-0.1031 |
0.0000 |
| H9 |
2.0579 |
-0.5375 |
0.0000 |
|
-1.5318 |
1.4756 |
0.0000 |
| H10 |
1.4729 |
-2.2124 |
0.0000 |
|
-2.6558 |
0.1031 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5388 |
1.6643 |
2.8074 |
1.3323 |
2.3997 |
2.0241 |
2.0297 |
2.4768 |
3.3455 |
| C2 |
1.5388 |
| 2.8074 |
1.6643 |
2.3997 |
1.3323 |
2.4768 |
3.3455 |
2.0241 |
2.0297 |
| S3 |
1.6643 |
2.8074 |
| 4.3514 |
2.6552 |
2.9609 |
3.5691 |
2.8135 |
2.4034 |
3.9598 |
| S4 |
2.8074 |
1.6643 |
4.3514 |
| 2.9609 |
2.6552 |
2.4034 |
3.9598 |
3.5691 |
2.8135 |
| N5 |
1.3323 |
2.3997 |
2.6552 |
2.9609 |
| 3.5636 |
1.0171 |
1.0099 |
3.7898 |
4.4111 |
| N6 |
2.3997 |
1.3323 |
2.9609 |
2.6552 |
3.5636 |
| 3.7898 |
4.4111 |
1.0171 |
1.0099 |
| H7 |
2.0241 |
2.4768 |
3.5691 |
2.4034 |
1.0171 |
3.7898 |
| 1.7740 |
4.2538 |
4.4753 |
| H8 |
2.0297 |
3.3455 |
2.8135 |
3.9598 |
1.0099 |
4.4111 |
1.7740 |
| 4.4753 |
5.3157 |
| H9 |
2.4768 |
2.0241 |
2.4034 |
3.5691 |
3.7898 |
1.0171 |
4.2538 |
4.4753 |
| 1.7740 |
| H10 |
3.3455 |
2.0297 |
3.9598 |
2.8135 |
4.4111 |
1.0099 |
4.4753 |
5.3157 |
1.7740 |
|
Maximum atom distance is 5.3157Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.394 |
|
C1 |
C2 |
N6 |
113.206 |
|
C2 |
C1 |
S3 |
122.394 |
|
C2 |
C1 |
N5 |
113.206 |
|
S3 |
C1 |
N5 |
124.400 |
|
S4 |
C2 |
N6 |
124.400 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.362 |
|
C1 |
N5 |
H8 |
119.494 |
|
C2 |
N6 |
H9 |
118.362 |
|
C2 |
N6 |
H10 |
119.494 |
|
H7 |
N5 |
H8 |
122.145 |
|
H9 |
N6 |
H10 |
122.145 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.