|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HSEh1PBE/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0529 |
0.7668 |
0.0000 |
|
0.6809 |
0.3565 |
0.0000 |
| C2 |
0.0529 |
-0.7668 |
0.0000 |
|
-0.6809 |
-0.3565 |
0.0000 |
| S3 |
1.3029 |
1.7275 |
0.0000 |
|
0.7895 |
2.0146 |
0.0000 |
| S4 |
-1.3029 |
-1.7275 |
0.0000 |
|
-0.7895 |
-2.0146 |
0.0000 |
| N5 |
-1.3029 |
1.2148 |
0.0000 |
|
1.7172 |
-0.4738 |
0.0000 |
| N6 |
1.3029 |
-1.2148 |
0.0000 |
|
-1.7172 |
0.4738 |
0.0000 |
| H7 |
-2.0651 |
0.5296 |
0.0000 |
|
1.5326 |
-1.4820 |
0.0000 |
| H8 |
-1.4831 |
2.2120 |
0.0000 |
|
2.6611 |
-0.1051 |
0.0000 |
| H9 |
2.0651 |
-0.5296 |
0.0000 |
|
-1.5326 |
1.4820 |
0.0000 |
| H10 |
1.4831 |
-2.2120 |
0.0000 |
|
-2.6611 |
0.1051 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5372 |
1.6616 |
2.7900 |
1.3279 |
2.4010 |
2.0262 |
2.0333 |
2.4832 |
3.3515 |
| C2 |
1.5372 |
| 2.7900 |
1.6616 |
2.4010 |
1.3279 |
2.4832 |
3.3515 |
2.0262 |
2.0333 |
| S3 |
1.6616 |
2.7900 |
| 4.3275 |
2.6557 |
2.9423 |
3.5747 |
2.8278 |
2.3823 |
3.9437 |
| S4 |
2.7900 |
1.6616 |
4.3275 |
| 2.9423 |
2.6557 |
2.3823 |
3.9437 |
3.5747 |
2.8278 |
| N5 |
1.3279 |
2.4010 |
2.6557 |
2.9423 |
| 3.5627 |
1.0250 |
1.0134 |
3.7929 |
4.4164 |
| N6 |
2.4010 |
1.3279 |
2.9423 |
2.6557 |
3.5627 |
| 3.7929 |
4.4164 |
1.0250 |
1.0134 |
| H7 |
2.0262 |
2.4832 |
3.5747 |
2.3823 |
1.0250 |
3.7929 |
| 1.7803 |
4.2638 |
4.4840 |
| H8 |
2.0333 |
3.3515 |
2.8278 |
3.9437 |
1.0134 |
4.4164 |
1.7803 |
| 4.4840 |
5.3264 |
| H9 |
2.4832 |
2.0262 |
2.3823 |
3.5747 |
3.7929 |
1.0250 |
4.2638 |
4.4840 |
| 1.7803 |
| H10 |
3.3515 |
2.0333 |
3.9437 |
2.8278 |
4.4164 |
1.0134 |
4.4840 |
5.3264 |
1.7803 |
|
Maximum atom distance is 5.3264Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.381 |
|
C1 |
C2 |
N6 |
113.662 |
|
C2 |
C1 |
S3 |
121.381 |
|
C2 |
C1 |
N5 |
113.662 |
|
S3 |
C1 |
N5 |
124.957 |
|
S4 |
C2 |
N6 |
124.957 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.326 |
|
C1 |
N5 |
H8 |
119.964 |
|
C2 |
N6 |
H9 |
118.326 |
|
C2 |
N6 |
H10 |
119.964 |
|
H7 |
N5 |
H8 |
121.710 |
|
H9 |
N6 |
H10 |
121.710 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.