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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
TPSSh/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0680 |
0.7563 |
0.0000 |
|
0.6793 |
0.3393 |
0.0000 |
| C2 |
0.0680 |
-0.7563 |
0.0000 |
|
-0.6793 |
-0.3393 |
0.0000 |
| S3 |
1.3220 |
1.7710 |
0.0000 |
|
0.8129 |
2.0551 |
0.0000 |
| S4 |
-1.3220 |
-1.7710 |
0.0000 |
|
-0.8129 |
-2.0551 |
0.0000 |
| N5 |
-1.3220 |
1.2026 |
0.0000 |
|
1.7176 |
-0.4934 |
0.0000 |
| N6 |
1.3220 |
-1.2026 |
0.0000 |
|
-1.7176 |
0.4934 |
0.0000 |
| H7 |
-2.0862 |
0.5126 |
0.0000 |
|
1.5318 |
-1.5061 |
0.0000 |
| H8 |
-1.5063 |
2.2032 |
0.0000 |
|
2.6660 |
-0.1248 |
0.0000 |
| H9 |
2.0862 |
-0.5126 |
0.0000 |
|
-1.5318 |
1.5061 |
0.0000 |
| H10 |
1.5063 |
-2.2032 |
0.0000 |
|
-2.6660 |
0.1248 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5187 |
1.7210 |
2.8213 |
1.3310 |
2.4019 |
2.0328 |
2.0401 |
2.5001 |
3.3522 |
| C2 |
1.5187 |
| 2.8213 |
1.7210 |
2.4019 |
1.3310 |
2.5001 |
3.3522 |
2.0328 |
2.0401 |
| S3 |
1.7210 |
2.8213 |
| 4.4200 |
2.7043 |
2.9736 |
3.6331 |
2.8611 |
2.4081 |
3.9785 |
| S4 |
2.8213 |
1.7210 |
4.4200 |
| 2.9736 |
2.7043 |
2.4081 |
3.9785 |
3.6331 |
2.8611 |
| N5 |
1.3310 |
2.4019 |
2.7043 |
2.9736 |
| 3.5742 |
1.0296 |
1.0175 |
3.8154 |
4.4270 |
| N6 |
2.4019 |
1.3310 |
2.9736 |
2.7043 |
3.5742 |
| 3.8154 |
4.4270 |
1.0296 |
1.0175 |
| H7 |
2.0328 |
2.5001 |
3.6331 |
2.4081 |
1.0296 |
3.8154 |
| 1.7874 |
4.2964 |
4.5035 |
| H8 |
2.0401 |
3.3522 |
2.8611 |
3.9785 |
1.0175 |
4.4270 |
1.7874 |
| 4.5035 |
5.3378 |
| H9 |
2.5001 |
2.0328 |
2.4081 |
3.6331 |
3.8154 |
1.0296 |
4.2964 |
4.5035 |
| 1.7874 |
| H10 |
3.3522 |
2.0401 |
3.9785 |
2.8611 |
4.4270 |
1.0175 |
4.5035 |
5.3378 |
1.7874 |
|
Maximum atom distance is 5.3378Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
120.990 |
|
C1 |
C2 |
N6 |
114.732 |
|
C2 |
C1 |
S3 |
120.990 |
|
C2 |
C1 |
N5 |
114.732 |
|
S3 |
C1 |
N5 |
124.279 |
|
S4 |
C2 |
N6 |
124.279 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.329 |
|
C1 |
N5 |
H8 |
120.028 |
|
C2 |
N6 |
H9 |
118.329 |
|
C2 |
N6 |
H10 |
120.028 |
|
H7 |
N5 |
H8 |
121.643 |
|
H9 |
N6 |
H10 |
121.643 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.