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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
B3LYP/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0577 |
0.7617 |
0.0000 |
|
0.6798 |
0.3484 |
0.0000 |
| C2 |
0.0577 |
-0.7617 |
0.0000 |
|
-0.6798 |
-0.3484 |
0.0000 |
| S3 |
1.3250 |
1.7897 |
0.0000 |
|
0.8350 |
2.0644 |
0.0000 |
| S4 |
-1.3250 |
-1.7897 |
0.0000 |
|
-0.8350 |
-2.0644 |
0.0000 |
| N5 |
-1.3250 |
1.2250 |
0.0000 |
|
1.7365 |
-0.4908 |
0.0000 |
| N6 |
1.3250 |
-1.2250 |
0.0000 |
|
-1.7365 |
0.4908 |
0.0000 |
| H7 |
-2.0963 |
0.5567 |
0.0000 |
|
1.5690 |
-1.4975 |
0.0000 |
| H8 |
-1.4987 |
2.2220 |
0.0000 |
|
2.6776 |
-0.1185 |
0.0000 |
| H9 |
2.0963 |
-0.5567 |
0.0000 |
|
-1.5690 |
1.4975 |
0.0000 |
| H10 |
1.4987 |
-2.2220 |
0.0000 |
|
-2.6776 |
0.1185 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5277 |
1.7230 |
2.8488 |
1.3494 |
2.4205 |
2.0489 |
2.0516 |
2.5254 |
3.3652 |
| C2 |
1.5277 |
| 2.8488 |
1.7230 |
2.4205 |
1.3494 |
2.5254 |
3.3652 |
2.0489 |
2.0516 |
| S3 |
1.7230 |
2.8488 |
| 4.4537 |
2.7095 |
3.0147 |
3.6367 |
2.8566 |
2.4699 |
4.0155 |
| S4 |
2.8488 |
1.7230 |
4.4537 |
| 3.0147 |
2.7095 |
2.4699 |
4.0155 |
3.6367 |
2.8566 |
| N5 |
1.3494 |
2.4205 |
2.7095 |
3.0147 |
| 3.6090 |
1.0205 |
1.0121 |
3.8574 |
4.4559 |
| N6 |
2.4205 |
1.3494 |
3.0147 |
2.7095 |
3.6090 |
| 3.8574 |
4.4559 |
1.0205 |
1.0121 |
| H7 |
2.0489 |
2.5254 |
3.6367 |
2.4699 |
1.0205 |
3.8574 |
| 1.7693 |
4.3379 |
4.5437 |
| H8 |
2.0516 |
3.3652 |
2.8566 |
4.0155 |
1.0121 |
4.4559 |
1.7693 |
| 4.5437 |
5.3604 |
| H9 |
2.5254 |
2.0489 |
2.4699 |
3.6367 |
3.8574 |
1.0205 |
4.3379 |
4.5437 |
| 1.7693 |
| H10 |
3.3652 |
2.0516 |
4.0155 |
2.8566 |
4.4559 |
1.0121 |
4.5437 |
5.3604 |
1.7693 |
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Maximum atom distance is 5.3604Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.300 |
|
C1 |
C2 |
N6 |
114.411 |
|
C2 |
C1 |
S3 |
122.300 |
|
C2 |
C1 |
N5 |
114.411 |
|
S3 |
C1 |
N5 |
123.289 |
|
S4 |
C2 |
N6 |
123.289 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.014 |
|
C1 |
N5 |
H8 |
119.961 |
|
C2 |
N6 |
H9 |
119.014 |
|
C2 |
N6 |
H10 |
119.961 |
|
H7 |
N5 |
H8 |
121.025 |
|
H9 |
N6 |
H10 |
121.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.