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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
QCISD/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0646 |
0.7636 |
0.0000 |
|
0.6850 |
0.3435 |
0.0000 |
| C2 |
0.0646 |
-0.7636 |
0.0000 |
|
-0.6850 |
-0.3435 |
0.0000 |
| S3 |
1.3262 |
1.8176 |
0.0000 |
|
0.8579 |
2.0800 |
0.0000 |
| S4 |
-1.3262 |
-1.8176 |
0.0000 |
|
-0.8579 |
-2.0800 |
0.0000 |
| N5 |
-1.3262 |
1.2210 |
0.0000 |
|
1.7338 |
-0.4937 |
0.0000 |
| N6 |
1.3262 |
-1.2210 |
0.0000 |
|
-1.7338 |
0.4937 |
0.0000 |
| H7 |
-2.1071 |
0.5674 |
0.0000 |
|
1.5839 |
-1.5010 |
0.0000 |
| H8 |
-1.4963 |
2.2194 |
0.0000 |
|
2.6741 |
-0.1176 |
0.0000 |
| H9 |
2.1071 |
-0.5674 |
0.0000 |
|
-1.5839 |
1.5010 |
0.0000 |
| H10 |
1.4963 |
-2.2194 |
0.0000 |
|
-2.6741 |
0.1176 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5326 |
1.7451 |
2.8730 |
1.3420 |
2.4234 |
2.0519 |
2.0419 |
2.5471 |
3.3667 |
| C2 |
1.5326 |
| 2.8730 |
1.7451 |
2.4234 |
1.3420 |
2.5471 |
3.3667 |
2.0519 |
2.0419 |
| S3 |
1.7451 |
2.8730 |
| 4.5001 |
2.7187 |
3.0386 |
3.6539 |
2.8510 |
2.5096 |
4.0406 |
| S4 |
2.8730 |
1.7451 |
4.5001 |
| 3.0386 |
2.7187 |
2.5096 |
4.0406 |
3.6539 |
2.8510 |
| N5 |
1.3420 |
2.4234 |
2.7187 |
3.0386 |
| 3.6054 |
1.0183 |
1.0128 |
3.8711 |
4.4501 |
| N6 |
2.4234 |
1.3420 |
3.0386 |
2.7187 |
3.6054 |
| 3.8711 |
4.4501 |
1.0183 |
1.0128 |
| H7 |
2.0519 |
2.5471 |
3.6539 |
2.5096 |
1.0183 |
3.8711 |
| 1.7613 |
4.3643 |
4.5553 |
| H8 |
2.0419 |
3.3667 |
2.8510 |
4.0406 |
1.0128 |
4.4501 |
1.7613 |
| 4.5553 |
5.3534 |
| H9 |
2.5471 |
2.0519 |
2.5096 |
3.6539 |
3.8711 |
1.0183 |
4.3643 |
4.5553 |
| 1.7613 |
| H10 |
3.3667 |
2.0419 |
4.0406 |
2.8510 |
4.4501 |
1.0128 |
4.5553 |
5.3534 |
1.7613 |
|
Maximum atom distance is 5.3534Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.322 |
|
C1 |
C2 |
N6 |
114.765 |
|
C2 |
C1 |
S3 |
122.322 |
|
C2 |
C1 |
N5 |
114.765 |
|
S3 |
C1 |
N5 |
122.912 |
|
S4 |
C2 |
N6 |
122.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.139 |
|
C1 |
N5 |
H8 |
119.598 |
|
C2 |
N6 |
H9 |
120.139 |
|
C2 |
N6 |
H10 |
119.598 |
|
H7 |
N5 |
H8 |
120.263 |
|
H9 |
N6 |
H10 |
120.263 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.