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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
mPW1PW91/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0625 |
0.7530 |
0.0000 |
|
0.6719 |
0.3457 |
0.0000 |
| C2 |
0.0625 |
-0.7530 |
0.0000 |
|
-0.6719 |
-0.3457 |
0.0000 |
| S3 |
1.3121 |
1.7715 |
0.0000 |
|
0.8080 |
2.0511 |
0.0000 |
| S4 |
-1.3121 |
-1.7715 |
0.0000 |
|
-0.8080 |
-2.0511 |
0.0000 |
| N5 |
-1.3121 |
1.2067 |
0.0000 |
|
1.7184 |
-0.4740 |
0.0000 |
| N6 |
1.3121 |
-1.2067 |
0.0000 |
|
-1.7184 |
0.4740 |
0.0000 |
| H7 |
-2.0780 |
0.5398 |
0.0000 |
|
1.5583 |
-1.4769 |
0.0000 |
| H8 |
-1.4878 |
2.1974 |
0.0000 |
|
2.6519 |
-0.0984 |
0.0000 |
| H9 |
2.0780 |
-0.5398 |
0.0000 |
|
-1.5583 |
1.4769 |
0.0000 |
| H10 |
1.4878 |
-2.1974 |
0.0000 |
|
-2.6519 |
0.0984 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5113 |
1.7108 |
2.8169 |
1.3293 |
2.3938 |
2.0267 |
2.0292 |
2.5006 |
3.3330 |
| C2 |
1.5113 |
| 2.8169 |
1.7108 |
2.3938 |
1.3293 |
2.5006 |
3.3330 |
2.0267 |
2.0292 |
| S3 |
1.7108 |
2.8169 |
| 4.4090 |
2.6842 |
2.9783 |
3.6068 |
2.8321 |
2.4349 |
3.9728 |
| S4 |
2.8169 |
1.7108 |
4.4090 |
| 2.9783 |
2.6842 |
2.4349 |
3.9728 |
3.6068 |
2.8321 |
| N5 |
1.3293 |
2.3938 |
2.6842 |
2.9783 |
| 3.5652 |
1.0156 |
1.0062 |
3.8135 |
4.4077 |
| N6 |
2.3938 |
1.3293 |
2.9783 |
2.6842 |
3.5652 |
| 3.8135 |
4.4077 |
1.0156 |
1.0062 |
| H7 |
2.0267 |
2.5006 |
3.6068 |
2.4349 |
1.0156 |
3.8135 |
| 1.7596 |
4.2939 |
4.4952 |
| H8 |
2.0292 |
3.3330 |
2.8321 |
3.9728 |
1.0062 |
4.4077 |
1.7596 |
| 4.4952 |
5.3074 |
| H9 |
2.5006 |
2.0267 |
2.4349 |
3.6068 |
3.8135 |
1.0156 |
4.2939 |
4.4952 |
| 1.7596 |
| H10 |
3.3330 |
2.0292 |
3.9728 |
2.8321 |
4.4077 |
1.0062 |
4.4952 |
5.3074 |
1.7596 |
|
Maximum atom distance is 5.3074Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.790 |
|
C1 |
C2 |
N6 |
114.701 |
|
C2 |
C1 |
S3 |
121.790 |
|
C2 |
C1 |
N5 |
114.701 |
|
S3 |
C1 |
N5 |
123.509 |
|
S4 |
C2 |
N6 |
123.509 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.996 |
|
C1 |
N5 |
H8 |
120.015 |
|
C2 |
N6 |
H9 |
118.996 |
|
C2 |
N6 |
H10 |
120.015 |
|
H7 |
N5 |
H8 |
120.989 |
|
H9 |
N6 |
H10 |
120.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.