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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
CCD/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0448 |
0.7661 |
0.0000 |
|
0.6767 |
0.3618 |
0.0000 |
| C2 |
0.0448 |
-0.7661 |
0.0000 |
|
-0.6767 |
-0.3618 |
0.0000 |
| S3 |
1.2947 |
1.7427 |
0.0000 |
|
0.8102 |
2.0142 |
0.0000 |
| S4 |
-1.2947 |
-1.7427 |
0.0000 |
|
-0.8102 |
-2.0142 |
0.0000 |
| N5 |
-1.2947 |
1.2237 |
0.0000 |
|
1.7197 |
-0.4652 |
0.0000 |
| N6 |
1.2947 |
-1.2237 |
0.0000 |
|
-1.7197 |
0.4652 |
0.0000 |
| H7 |
-2.0716 |
0.5701 |
0.0000 |
|
1.5679 |
-1.4690 |
0.0000 |
| H8 |
-1.4590 |
2.2213 |
0.0000 |
|
2.6563 |
-0.0844 |
0.0000 |
| H9 |
2.0716 |
-0.5701 |
0.0000 |
|
-1.5679 |
1.4690 |
0.0000 |
| H10 |
1.4590 |
-2.2213 |
0.0000 |
|
-2.6563 |
0.0844 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5347 |
1.6578 |
2.8029 |
1.3311 |
2.3987 |
2.0362 |
2.0292 |
2.5029 |
3.3446 |
| C2 |
1.5347 |
| 2.8029 |
1.6578 |
2.3987 |
1.3311 |
2.5029 |
3.3446 |
2.0362 |
2.0292 |
| S3 |
1.6578 |
2.8029 |
| 4.3420 |
2.6410 |
2.9664 |
3.5647 |
2.7951 |
2.4398 |
3.9674 |
| S4 |
2.8029 |
1.6578 |
4.3420 |
| 2.9664 |
2.6410 |
2.4398 |
3.9674 |
3.5647 |
2.7951 |
| N5 |
1.3311 |
2.3987 |
2.6410 |
2.9664 |
| 3.5631 |
1.0152 |
1.0110 |
3.8145 |
4.4104 |
| N6 |
2.3987 |
1.3311 |
2.9664 |
2.6410 |
3.5631 |
| 3.8145 |
4.4104 |
1.0152 |
1.0110 |
| H7 |
2.0362 |
2.5029 |
3.5647 |
2.4398 |
1.0152 |
3.8145 |
| 1.7612 |
4.2972 |
4.5008 |
| H8 |
2.0292 |
3.3446 |
2.7951 |
3.9674 |
1.0110 |
4.4104 |
1.7612 |
| 4.5008 |
5.3153 |
| H9 |
2.5029 |
2.0362 |
2.4398 |
3.5647 |
3.8145 |
1.0152 |
4.2972 |
4.5008 |
| 1.7612 |
| H10 |
3.3446 |
2.0292 |
3.9674 |
2.7951 |
4.4104 |
1.0110 |
4.5008 |
5.3153 |
1.7612 |
|
Maximum atom distance is 5.3153Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.745 |
|
C1 |
C2 |
N6 |
113.461 |
|
C2 |
C1 |
S3 |
122.745 |
|
C2 |
C1 |
N5 |
113.461 |
|
S3 |
C1 |
N5 |
123.795 |
|
S4 |
C2 |
N6 |
123.795 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.813 |
|
C1 |
N5 |
H8 |
119.463 |
|
C2 |
N6 |
H9 |
119.813 |
|
C2 |
N6 |
H10 |
119.463 |
|
H7 |
N5 |
H8 |
120.724 |
|
H9 |
N6 |
H10 |
120.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.