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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
MP2/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0419 |
0.7653 |
0.0000 |
|
0.6710 |
0.3705 |
0.0000 |
| C2 |
0.0419 |
-0.7653 |
0.0000 |
|
-0.6710 |
-0.3705 |
0.0000 |
| S3 |
1.2969 |
1.7382 |
0.0000 |
|
0.7855 |
2.0215 |
0.0000 |
| S4 |
-1.2969 |
-1.7382 |
0.0000 |
|
-0.7855 |
-2.0215 |
0.0000 |
| N5 |
-1.2969 |
1.2222 |
0.0000 |
|
1.7240 |
-0.4511 |
0.0000 |
| N6 |
1.2969 |
-1.2222 |
0.0000 |
|
-1.7240 |
0.4511 |
0.0000 |
| H7 |
-2.0667 |
0.5661 |
0.0000 |
|
1.5762 |
-1.4517 |
0.0000 |
| H8 |
-1.4647 |
2.2147 |
0.0000 |
|
2.6544 |
-0.0668 |
0.0000 |
| H9 |
2.0667 |
-0.5661 |
0.0000 |
|
-1.5762 |
1.4517 |
0.0000 |
| H10 |
1.4647 |
-2.2147 |
0.0000 |
|
-2.6544 |
0.0668 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5330 |
1.6550 |
2.8005 |
1.3356 |
2.3964 |
2.0346 |
2.0310 |
2.4938 |
3.3392 |
| C2 |
1.5330 |
| 2.8005 |
1.6550 |
2.3964 |
1.3356 |
2.4938 |
3.3392 |
2.0346 |
2.0310 |
| S3 |
1.6550 |
2.8005 |
| 4.3375 |
2.6447 |
2.9604 |
3.5620 |
2.8024 |
2.4295 |
3.9565 |
| S4 |
2.8005 |
1.6550 |
4.3375 |
| 2.9604 |
2.6447 |
2.4295 |
3.9565 |
3.5620 |
2.8024 |
| N5 |
1.3356 |
2.3964 |
2.6447 |
2.9604 |
| 3.5641 |
1.0114 |
1.0066 |
3.8095 |
4.4089 |
| N6 |
2.3964 |
1.3356 |
2.9604 |
2.6447 |
3.5641 |
| 3.8095 |
4.4089 |
1.0114 |
1.0066 |
| H7 |
2.0346 |
2.4938 |
3.5620 |
2.4295 |
1.0114 |
3.8095 |
| 1.7551 |
4.2857 |
4.4948 |
| H8 |
2.0310 |
3.3392 |
2.8024 |
3.9565 |
1.0066 |
4.4089 |
1.7551 |
| 4.4948 |
5.3104 |
| H9 |
2.4938 |
2.0346 |
2.4295 |
3.5620 |
3.8095 |
1.0114 |
4.2857 |
4.4948 |
| 1.7551 |
| H10 |
3.3392 |
2.0310 |
3.9565 |
2.8024 |
4.4089 |
1.0066 |
4.4948 |
5.3104 |
1.7551 |
|
Maximum atom distance is 5.3104Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.872 |
|
C1 |
C2 |
N6 |
113.134 |
|
C2 |
C1 |
S3 |
122.872 |
|
C2 |
C1 |
N5 |
113.134 |
|
S3 |
C1 |
N5 |
123.995 |
|
S4 |
C2 |
N6 |
123.995 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.558 |
|
C1 |
N5 |
H8 |
119.592 |
|
C2 |
N6 |
H9 |
119.558 |
|
C2 |
N6 |
H10 |
119.592 |
|
H7 |
N5 |
H8 |
120.850 |
|
H9 |
N6 |
H10 |
120.850 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.