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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
B2PLYP/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0470 |
0.7653 |
0.0000 |
|
0.6757 |
0.3625 |
0.0000 |
| C2 |
0.0470 |
-0.7653 |
0.0000 |
|
-0.6757 |
-0.3625 |
0.0000 |
| S3 |
1.2983 |
1.7490 |
0.0000 |
|
0.8049 |
2.0240 |
0.0000 |
| S4 |
-1.2983 |
-1.7490 |
0.0000 |
|
-0.8049 |
-2.0240 |
0.0000 |
| N5 |
-1.2983 |
1.2196 |
0.0000 |
|
1.7201 |
-0.4630 |
0.0000 |
| N6 |
1.2983 |
-1.2196 |
0.0000 |
|
-1.7201 |
0.4630 |
0.0000 |
| H7 |
-2.0665 |
0.5609 |
0.0000 |
|
1.5638 |
-1.4627 |
0.0000 |
| H8 |
-1.4685 |
2.2107 |
0.0000 |
|
2.6526 |
-0.0865 |
0.0000 |
| H9 |
2.0665 |
-0.5609 |
0.0000 |
|
-1.5638 |
1.4627 |
0.0000 |
| H10 |
1.4685 |
-2.2107 |
0.0000 |
|
-2.6526 |
0.0865 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5335 |
1.6666 |
2.8085 |
1.3312 |
2.3978 |
2.0298 |
2.0273 |
2.4951 |
3.3397 |
| C2 |
1.5335 |
| 2.8085 |
1.6666 |
2.3978 |
1.3312 |
2.4951 |
3.3397 |
2.0298 |
2.0273 |
| S3 |
1.6666 |
2.8085 |
| 4.3564 |
2.6500 |
2.9686 |
3.5683 |
2.8051 |
2.4343 |
3.9634 |
| S4 |
2.8085 |
1.6666 |
4.3564 |
| 2.9686 |
2.6500 |
2.4343 |
3.9634 |
3.5683 |
2.8051 |
| N5 |
1.3312 |
2.3978 |
2.6500 |
2.9686 |
| 3.5626 |
1.0119 |
1.0057 |
3.8068 |
4.4071 |
| N6 |
2.3978 |
1.3312 |
2.9686 |
2.6500 |
3.5626 |
| 3.8068 |
4.4071 |
1.0119 |
1.0057 |
| H7 |
2.0298 |
2.4951 |
3.5683 |
2.4343 |
1.0119 |
3.8068 |
| 1.7548 |
4.2825 |
4.4920 |
| H8 |
2.0273 |
3.3397 |
2.8051 |
3.9634 |
1.0057 |
4.4071 |
1.7548 |
| 4.4920 |
5.3080 |
| H9 |
2.4951 |
2.0298 |
2.4343 |
3.5683 |
3.8068 |
1.0119 |
4.2825 |
4.4920 |
| 1.7548 |
| H10 |
3.3397 |
2.0273 |
3.9634 |
2.8051 |
4.4071 |
1.0057 |
4.4920 |
5.3080 |
1.7548 |
|
Maximum atom distance is 5.3080Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.661 |
|
C1 |
C2 |
N6 |
113.465 |
|
C2 |
C1 |
S3 |
122.661 |
|
C2 |
C1 |
N5 |
113.465 |
|
S3 |
C1 |
N5 |
123.875 |
|
S4 |
C2 |
N6 |
123.875 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.438 |
|
C1 |
N5 |
H8 |
119.695 |
|
C2 |
N6 |
H9 |
119.438 |
|
C2 |
N6 |
H10 |
119.695 |
|
H7 |
N5 |
H8 |
120.867 |
|
H9 |
N6 |
H10 |
120.867 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.