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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/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0483 |
0.7656 |
0.0000 |
|
0.6777 |
0.3595 |
0.0000 |
| C2 |
0.0483 |
-0.7656 |
0.0000 |
|
-0.6777 |
-0.3595 |
0.0000 |
| S3 |
1.3017 |
1.7490 |
0.0000 |
|
0.8093 |
2.0245 |
0.0000 |
| S4 |
-1.3017 |
-1.7490 |
0.0000 |
|
-0.8093 |
-2.0245 |
0.0000 |
| N5 |
-1.3017 |
1.2228 |
0.0000 |
|
1.7232 |
-0.4694 |
0.0000 |
| N6 |
1.3017 |
-1.2228 |
0.0000 |
|
-1.7232 |
0.4694 |
0.0000 |
| H7 |
-2.0681 |
0.5532 |
0.0000 |
|
1.5536 |
-1.4729 |
0.0000 |
| H8 |
-1.4722 |
2.2174 |
0.0000 |
|
2.6600 |
-0.0943 |
0.0000 |
| H9 |
2.0681 |
-0.5532 |
0.0000 |
|
-1.5536 |
1.4729 |
0.0000 |
| H10 |
1.4722 |
-2.2174 |
0.0000 |
|
-2.6600 |
0.0943 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5343 |
1.6702 |
2.8097 |
1.3342 |
2.4034 |
2.0310 |
2.0336 |
2.4937 |
3.3482 |
| C2 |
1.5343 |
| 2.8097 |
1.6702 |
2.4034 |
1.3342 |
2.4937 |
3.3482 |
2.0310 |
2.0336 |
| S3 |
1.6702 |
2.8097 |
| 4.3605 |
2.6561 |
2.9718 |
3.5757 |
2.8132 |
2.4264 |
3.9700 |
| S4 |
2.8097 |
1.6702 |
4.3605 |
| 2.9718 |
2.6561 |
2.4264 |
3.9700 |
3.5757 |
2.8132 |
| N5 |
1.3342 |
2.4034 |
2.6561 |
2.9718 |
| 3.5719 |
1.0177 |
1.0091 |
3.8092 |
4.4192 |
| N6 |
2.4034 |
1.3342 |
2.9718 |
2.6561 |
3.5719 |
| 3.8092 |
4.4192 |
1.0177 |
1.0091 |
| H7 |
2.0310 |
2.4937 |
3.5757 |
2.4264 |
1.0177 |
3.8092 |
| 1.7677 |
4.2817 |
4.4956 |
| H8 |
2.0336 |
3.3482 |
2.8132 |
3.9700 |
1.0091 |
4.4192 |
1.7677 |
| 4.4956 |
5.3233 |
| H9 |
2.4937 |
2.0310 |
2.4264 |
3.5757 |
3.8092 |
1.0177 |
4.2817 |
4.4956 |
| 1.7677 |
| H10 |
3.3482 |
2.0336 |
3.9700 |
2.8132 |
4.4192 |
1.0091 |
4.4956 |
5.3233 |
1.7677 |
|
Maximum atom distance is 5.3233Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.463 |
|
C1 |
C2 |
N6 |
113.647 |
|
C2 |
C1 |
S3 |
122.463 |
|
C2 |
C1 |
N5 |
113.647 |
|
S3 |
C1 |
N5 |
123.891 |
|
S4 |
C2 |
N6 |
123.891 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.819 |
|
C1 |
N5 |
H8 |
119.768 |
|
C2 |
N6 |
H9 |
118.819 |
|
C2 |
N6 |
H10 |
119.768 |
|
H7 |
N5 |
H8 |
121.413 |
|
H9 |
N6 |
H10 |
121.413 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.