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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 |
-0.0457 |
0.7668 |
0.0000 |
|
0.6779 |
0.3614 |
0.0000 |
| C2 |
0.0457 |
-0.7668 |
0.0000 |
|
-0.6779 |
-0.3614 |
0.0000 |
| S3 |
1.2991 |
1.7497 |
0.0000 |
|
0.8139 |
2.0215 |
0.0000 |
| S4 |
-1.2991 |
-1.7497 |
0.0000 |
|
-0.8139 |
-2.0215 |
0.0000 |
| N5 |
-1.2991 |
1.2190 |
0.0000 |
|
1.7179 |
-0.4715 |
0.0000 |
| N6 |
1.2991 |
-1.2190 |
0.0000 |
|
-1.7179 |
0.4715 |
0.0000 |
| H7 |
-2.0628 |
0.5572 |
0.0000 |
|
1.5523 |
-1.4683 |
0.0000 |
| H8 |
-1.4669 |
2.2101 |
0.0000 |
|
2.6508 |
-0.0971 |
0.0000 |
| H9 |
2.0628 |
-0.5572 |
0.0000 |
|
-1.5523 |
1.4683 |
0.0000 |
| H10 |
1.4669 |
-2.2101 |
0.0000 |
|
-2.6508 |
0.0971 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5364 |
1.6657 |
2.8114 |
1.3324 |
2.3983 |
2.0279 |
2.0255 |
2.4898 |
3.3392 |
| C2 |
1.5364 |
| 2.8114 |
1.6657 |
2.3983 |
1.3324 |
2.4898 |
3.3392 |
2.0279 |
2.0255 |
| S3 |
1.6657 |
2.8114 |
| 4.3585 |
2.6518 |
2.9687 |
3.5671 |
2.8040 |
2.4300 |
3.9633 |
| S4 |
2.8114 |
1.6657 |
4.3585 |
| 2.9687 |
2.6518 |
2.4300 |
3.9633 |
3.5671 |
2.8040 |
| N5 |
1.3324 |
2.3983 |
2.6518 |
2.9687 |
| 3.5629 |
1.0105 |
1.0052 |
3.8023 |
4.4056 |
| N6 |
2.3983 |
1.3324 |
2.9687 |
2.6518 |
3.5629 |
| 3.8023 |
4.4056 |
1.0105 |
1.0052 |
| H7 |
2.0279 |
2.4898 |
3.5671 |
2.4300 |
1.0105 |
3.8023 |
| 1.7570 |
4.2734 |
4.4852 |
| H8 |
2.0255 |
3.3392 |
2.8040 |
3.9633 |
1.0052 |
4.4056 |
1.7570 |
| 4.4852 |
5.3052 |
| H9 |
2.4898 |
2.0279 |
2.4300 |
3.5671 |
3.8023 |
1.0105 |
4.2734 |
4.4852 |
| 1.7570 |
| H10 |
3.3392 |
2.0255 |
3.9633 |
2.8040 |
4.4056 |
1.0052 |
4.4852 |
5.3052 |
1.7570 |
|
Maximum atom distance is 5.3052Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.747 |
|
C1 |
C2 |
N6 |
113.251 |
|
C2 |
C1 |
S3 |
122.747 |
|
C2 |
C1 |
N5 |
113.251 |
|
S3 |
C1 |
N5 |
124.002 |
|
S4 |
C2 |
N6 |
124.002 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.253 |
|
C1 |
N5 |
H8 |
119.447 |
|
C2 |
N6 |
H9 |
119.253 |
|
C2 |
N6 |
H10 |
119.447 |
|
H7 |
N5 |
H8 |
121.300 |
|
H9 |
N6 |
H10 |
121.300 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.