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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
wB97X-D/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0507 |
0.7658 |
0.0000 |
|
0.6798 |
0.3562 |
0.0000 |
| C2 |
0.0507 |
-0.7658 |
0.0000 |
|
-0.6798 |
-0.3562 |
0.0000 |
| S3 |
1.3002 |
1.7418 |
0.0000 |
|
0.8077 |
2.0179 |
0.0000 |
| S4 |
-1.3002 |
-1.7418 |
0.0000 |
|
-0.8077 |
-2.0179 |
0.0000 |
| N5 |
-1.3002 |
1.2089 |
0.0000 |
|
1.7096 |
-0.4785 |
0.0000 |
| N6 |
1.3002 |
-1.2089 |
0.0000 |
|
-1.7096 |
0.4785 |
0.0000 |
| H7 |
-2.0515 |
0.5174 |
0.0000 |
|
1.5117 |
-1.4803 |
0.0000 |
| H8 |
-1.4787 |
2.2039 |
0.0000 |
|
2.6516 |
-0.1118 |
0.0000 |
| H9 |
2.0515 |
-0.5174 |
0.0000 |
|
-1.5117 |
1.4803 |
0.0000 |
| H10 |
1.4787 |
-2.2039 |
0.0000 |
|
-2.6516 |
0.1118 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5349 |
1.6666 |
2.8017 |
1.3257 |
2.3925 |
2.0161 |
2.0266 |
2.4629 |
3.3404 |
| C2 |
1.5349 |
| 2.8017 |
1.6666 |
2.3925 |
1.3257 |
2.4629 |
3.3404 |
2.0161 |
2.0266 |
| S3 |
1.6666 |
2.8017 |
| 4.3472 |
2.6544 |
2.9507 |
3.5683 |
2.8170 |
2.3809 |
3.9498 |
| S4 |
2.8017 |
1.6666 |
4.3472 |
| 2.9507 |
2.6544 |
2.3809 |
3.9498 |
3.5683 |
2.8170 |
| N5 |
1.3257 |
2.3925 |
2.6544 |
2.9507 |
| 3.5507 |
1.0211 |
1.0109 |
3.7701 |
4.4010 |
| N6 |
2.3925 |
1.3257 |
2.9507 |
2.6544 |
3.5507 |
| 3.7701 |
4.4010 |
1.0211 |
1.0109 |
| H7 |
2.0161 |
2.4629 |
3.5683 |
2.3809 |
1.0211 |
3.7701 |
| 1.7811 |
4.2315 |
4.4573 |
| H8 |
2.0266 |
3.3404 |
2.8170 |
3.9498 |
1.0109 |
4.4010 |
1.7811 |
| 4.4573 |
5.3080 |
| H9 |
2.4629 |
2.0161 |
2.3809 |
3.5683 |
3.7701 |
1.0211 |
4.2315 |
4.4573 |
| 1.7811 |
| H10 |
3.3404 |
2.0266 |
3.9498 |
2.8170 |
4.4010 |
1.0109 |
4.4573 |
5.3080 |
1.7811 |
|
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 |
122.059 |
|
C1 |
C2 |
N6 |
113.317 |
|
C2 |
C1 |
S3 |
122.059 |
|
C2 |
C1 |
N5 |
113.317 |
|
S3 |
C1 |
N5 |
124.624 |
|
S4 |
C2 |
N6 |
124.624 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.848 |
|
C1 |
N5 |
H8 |
119.700 |
|
C2 |
N6 |
H9 |
117.848 |
|
C2 |
N6 |
H10 |
119.700 |
|
H7 |
N5 |
H8 |
122.452 |
|
H9 |
N6 |
H10 |
122.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.