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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
MP2/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0639 |
0.7588 |
0.0000 |
|
0.6803 |
0.3421 |
0.0000 |
| C2 |
0.0639 |
-0.7588 |
0.0000 |
|
-0.6803 |
-0.3421 |
0.0000 |
| S3 |
1.3215 |
1.7913 |
0.0000 |
|
0.8365 |
2.0629 |
0.0000 |
| S4 |
-1.3215 |
-1.7913 |
0.0000 |
|
-0.8365 |
-2.0629 |
0.0000 |
| N5 |
-1.3215 |
1.2160 |
0.0000 |
|
1.7273 |
-0.4911 |
0.0000 |
| N6 |
1.3215 |
-1.2160 |
0.0000 |
|
-1.7273 |
0.4911 |
0.0000 |
| H7 |
-2.0958 |
0.5478 |
0.0000 |
|
1.5623 |
-1.5005 |
0.0000 |
| H8 |
-1.4907 |
2.2175 |
0.0000 |
|
2.6697 |
-0.1120 |
0.0000 |
| H9 |
2.0958 |
-0.5478 |
0.0000 |
|
-1.5623 |
1.5005 |
0.0000 |
| H10 |
1.4907 |
-2.2175 |
0.0000 |
|
-2.6697 |
0.1120 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5229 |
1.7279 |
2.8433 |
1.3381 |
2.4122 |
2.0427 |
2.0405 |
2.5242 |
3.3579 |
| C2 |
1.5229 |
| 2.8433 |
1.7279 |
2.4122 |
1.3381 |
2.5242 |
3.3579 |
2.0427 |
2.0405 |
| S3 |
1.7279 |
2.8433 |
| 4.4521 |
2.7049 |
3.0073 |
3.6365 |
2.8443 |
2.4639 |
4.0124 |
| S4 |
2.8433 |
1.7279 |
4.4521 |
| 3.0073 |
2.7049 |
2.4639 |
4.0124 |
3.6365 |
2.8443 |
| N5 |
1.3381 |
2.4122 |
2.7049 |
3.0073 |
| 3.5916 |
1.0227 |
1.0158 |
3.8456 |
4.4382 |
| N6 |
2.4122 |
1.3381 |
3.0073 |
2.7049 |
3.5916 |
| 3.8456 |
4.4382 |
1.0227 |
1.0158 |
| H7 |
2.0427 |
2.5242 |
3.6365 |
2.4639 |
1.0227 |
3.8456 |
| 1.7760 |
4.3323 |
4.5288 |
| H8 |
2.0405 |
3.3579 |
2.8443 |
4.0124 |
1.0158 |
4.4382 |
1.7760 |
| 4.5288 |
5.3440 |
| H9 |
2.5242 |
2.0427 |
2.4639 |
3.6365 |
3.8456 |
1.0227 |
4.3323 |
4.5288 |
| 1.7760 |
| H10 |
3.3579 |
2.0405 |
4.0124 |
2.8443 |
4.4382 |
1.0158 |
4.5288 |
5.3440 |
1.7760 |
|
Maximum atom distance is 5.3440Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.881 |
|
C1 |
C2 |
N6 |
114.796 |
|
C2 |
C1 |
S3 |
121.881 |
|
C2 |
C1 |
N5 |
114.796 |
|
S3 |
C1 |
N5 |
123.324 |
|
S4 |
C2 |
N6 |
123.324 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.228 |
|
C1 |
N5 |
H8 |
119.571 |
|
C2 |
N6 |
H9 |
119.228 |
|
C2 |
N6 |
H10 |
119.571 |
|
H7 |
N5 |
H8 |
121.201 |
|
H9 |
N6 |
H10 |
121.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.