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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
PBEPBEultrafine/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0489 |
0.7656 |
0.0000 |
|
0.6747 |
0.3651 |
0.0000 |
| C2 |
0.0489 |
-0.7656 |
0.0000 |
|
-0.6747 |
-0.3651 |
0.0000 |
| S3 |
1.3063 |
1.7524 |
0.0000 |
|
0.7913 |
2.0375 |
0.0000 |
| S4 |
-1.3063 |
-1.7524 |
0.0000 |
|
-0.7913 |
-2.0375 |
0.0000 |
| N5 |
-1.3063 |
1.2142 |
0.0000 |
|
1.7225 |
-0.4621 |
0.0000 |
| N6 |
1.3063 |
-1.2142 |
0.0000 |
|
-1.7225 |
0.4621 |
0.0000 |
| H7 |
-2.0667 |
0.5264 |
0.0000 |
|
1.5435 |
-1.4717 |
0.0000 |
| H8 |
-1.4902 |
2.2116 |
0.0000 |
|
2.6653 |
-0.0883 |
0.0000 |
| H9 |
2.0667 |
-0.5264 |
0.0000 |
|
-1.5435 |
1.4717 |
0.0000 |
| H10 |
1.4902 |
-2.2116 |
0.0000 |
|
-2.6653 |
0.0883 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5343 |
1.6764 |
2.8145 |
1.3350 |
2.3992 |
2.0319 |
2.0416 |
2.4789 |
3.3515 |
| C2 |
1.5343 |
| 2.8145 |
1.6764 |
2.3992 |
1.3350 |
2.4789 |
3.3515 |
2.0319 |
2.0416 |
| S3 |
1.6764 |
2.8145 |
| 4.3714 |
2.6674 |
2.9666 |
3.5889 |
2.8339 |
2.4023 |
3.9683 |
| S4 |
2.8145 |
1.6764 |
4.3714 |
| 2.9666 |
2.6674 |
2.4023 |
3.9683 |
3.5889 |
2.8339 |
| N5 |
1.3350 |
2.3992 |
2.6674 |
2.9666 |
| 3.5669 |
1.0253 |
1.0142 |
3.7956 |
4.4222 |
| N6 |
2.3992 |
1.3350 |
2.9666 |
2.6674 |
3.5669 |
| 3.7956 |
4.4222 |
1.0253 |
1.0142 |
| H7 |
2.0319 |
2.4789 |
3.5889 |
2.4023 |
1.0253 |
3.7956 |
| 1.7811 |
4.2653 |
4.4886 |
| H8 |
2.0416 |
3.3515 |
2.8339 |
3.9683 |
1.0142 |
4.4222 |
1.7811 |
| 4.4886 |
5.3336 |
| H9 |
2.4789 |
2.0319 |
2.4023 |
3.5889 |
3.7956 |
1.0253 |
4.2653 |
4.4886 |
| 1.7811 |
| H10 |
3.3515 |
2.0416 |
3.9683 |
2.8339 |
4.4222 |
1.0142 |
4.4886 |
5.3336 |
1.7811 |
|
Maximum atom distance is 5.3336Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.409 |
|
C1 |
C2 |
N6 |
113.288 |
|
C2 |
C1 |
S3 |
122.409 |
|
C2 |
C1 |
N5 |
113.288 |
|
S3 |
C1 |
N5 |
124.303 |
|
S4 |
C2 |
N6 |
124.303 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.235 |
|
C1 |
N5 |
H8 |
120.082 |
|
C2 |
N6 |
H9 |
118.235 |
|
C2 |
N6 |
H10 |
120.082 |
|
H7 |
N5 |
H8 |
121.684 |
|
H9 |
N6 |
H10 |
121.684 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.