|
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
M06-2X/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0486 |
0.7651 |
0.0000 |
|
0.6772 |
0.3594 |
0.0000 |
| C2 |
0.0486 |
-0.7651 |
0.0000 |
|
-0.6772 |
-0.3594 |
0.0000 |
| S3 |
1.2927 |
1.7314 |
0.0000 |
|
0.7978 |
2.0081 |
0.0000 |
| S4 |
-1.2927 |
-1.7314 |
0.0000 |
|
-0.7978 |
-2.0081 |
0.0000 |
| N5 |
-1.2927 |
1.2152 |
0.0000 |
|
1.7123 |
-0.4647 |
0.0000 |
| N6 |
1.2927 |
-1.2152 |
0.0000 |
|
-1.7123 |
0.4647 |
0.0000 |
| H7 |
-2.0536 |
0.5464 |
0.0000 |
|
1.5411 |
-1.4632 |
0.0000 |
| H8 |
-1.4594 |
2.2066 |
0.0000 |
|
2.6441 |
-0.0874 |
0.0000 |
| H9 |
2.0536 |
-0.5464 |
0.0000 |
|
-1.5411 |
1.4632 |
0.0000 |
| H10 |
1.4594 |
-2.2066 |
0.0000 |
|
-2.6441 |
0.0874 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5333 |
1.6531 |
2.7894 |
1.3231 |
2.3918 |
2.0169 |
2.0170 |
2.4777 |
3.3324 |
| C2 |
1.5333 |
| 2.7894 |
1.6531 |
2.3918 |
1.3231 |
2.4777 |
3.3324 |
2.0169 |
2.0170 |
| S3 |
1.6531 |
2.7894 |
| 4.3215 |
2.6364 |
2.9466 |
3.5499 |
2.7928 |
2.4015 |
3.9415 |
| S4 |
2.7894 |
1.6531 |
4.3215 |
| 2.9466 |
2.6364 |
2.4015 |
3.9415 |
3.5499 |
2.7928 |
| N5 |
1.3231 |
2.3918 |
2.6364 |
2.9466 |
| 3.5484 |
1.0131 |
1.0053 |
3.7816 |
4.3912 |
| N6 |
2.3918 |
1.3231 |
2.9466 |
2.6364 |
3.5484 |
| 3.7816 |
4.3912 |
1.0131 |
1.0053 |
| H7 |
2.0169 |
2.4777 |
3.5499 |
2.4015 |
1.0131 |
3.7816 |
| 1.7633 |
4.2501 |
4.4632 |
| H8 |
2.0170 |
3.3324 |
2.7928 |
3.9415 |
1.0053 |
4.3912 |
1.7633 |
| 4.4632 |
5.2911 |
| H9 |
2.4777 |
2.0169 |
2.4015 |
3.5499 |
3.7816 |
1.0131 |
4.2501 |
4.4632 |
| 1.7633 |
| H10 |
3.3324 |
2.0170 |
3.9415 |
2.7928 |
4.3912 |
1.0053 |
4.4632 |
5.2911 |
1.7633 |
|
Maximum atom distance is 5.2911Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.140 |
|
C1 |
C2 |
N6 |
113.520 |
|
C2 |
C1 |
S3 |
122.140 |
|
C2 |
C1 |
N5 |
113.520 |
|
S3 |
C1 |
N5 |
124.340 |
|
S4 |
C2 |
N6 |
124.340 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.797 |
|
C1 |
N5 |
H8 |
119.435 |
|
C2 |
N6 |
H9 |
118.797 |
|
C2 |
N6 |
H10 |
119.435 |
|
H7 |
N5 |
H8 |
121.768 |
|
H9 |
N6 |
H10 |
121.768 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.