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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
BLYP/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0699 |
0.7604 |
0.0000 |
|
0.6862 |
0.3350 |
0.0000 |
| C2 |
0.0699 |
-0.7604 |
0.0000 |
|
-0.6862 |
-0.3350 |
0.0000 |
| S3 |
1.3317 |
1.7891 |
0.0000 |
|
0.8378 |
2.0670 |
0.0000 |
| S4 |
-1.3317 |
-1.7891 |
0.0000 |
|
-0.8378 |
-2.0670 |
0.0000 |
| N5 |
-1.3317 |
1.2145 |
0.0000 |
|
1.7293 |
-0.5077 |
0.0000 |
| N6 |
1.3317 |
-1.2145 |
0.0000 |
|
-1.7293 |
0.5077 |
0.0000 |
| H7 |
-2.0997 |
0.5190 |
0.0000 |
|
1.5336 |
-1.5251 |
0.0000 |
| H8 |
-1.5133 |
2.2217 |
0.0000 |
|
2.6844 |
-0.1400 |
0.0000 |
| H9 |
2.0997 |
-0.5190 |
0.0000 |
|
-1.5336 |
1.5251 |
0.0000 |
| H10 |
1.5133 |
-2.2217 |
0.0000 |
|
-2.6844 |
0.1400 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5271 |
1.7386 |
2.8446 |
1.3410 |
2.4217 |
2.0441 |
2.0539 |
2.5187 |
3.3762 |
| C2 |
1.5271 |
| 2.8446 |
1.7386 |
2.4217 |
1.3410 |
2.5187 |
3.3762 |
2.0441 |
2.0539 |
| S3 |
1.7386 |
2.8446 |
| 4.4605 |
2.7246 |
3.0036 |
3.6589 |
2.8776 |
2.4325 |
4.0148 |
| S4 |
2.8446 |
1.7386 |
4.4605 |
| 3.0036 |
2.7246 |
2.4325 |
4.0148 |
3.6589 |
2.8776 |
| N5 |
1.3410 |
2.4217 |
2.7246 |
3.0036 |
| 3.6046 |
1.0361 |
1.0234 |
3.8444 |
4.4610 |
| N6 |
2.4217 |
1.3410 |
3.0036 |
2.7246 |
3.6046 |
| 3.8444 |
4.4610 |
1.0361 |
1.0234 |
| H7 |
2.0441 |
2.5187 |
3.6589 |
2.4325 |
1.0361 |
3.8444 |
| 1.8008 |
4.3257 |
4.5348 |
| H8 |
2.0539 |
3.3762 |
2.8776 |
4.0148 |
1.0234 |
4.4610 |
1.8008 |
| 4.5348 |
5.3761 |
| H9 |
2.5187 |
2.0441 |
2.4325 |
3.6589 |
3.8444 |
1.0361 |
4.3257 |
4.5348 |
| 1.8008 |
| H10 |
3.3762 |
2.0539 |
4.0148 |
2.8776 |
4.4610 |
1.0234 |
4.5348 |
5.3761 |
1.8008 |
|
Maximum atom distance is 5.3761Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.026 |
|
C1 |
C2 |
N6 |
115.045 |
|
C2 |
C1 |
S3 |
121.026 |
|
C2 |
C1 |
N5 |
115.045 |
|
S3 |
C1 |
N5 |
123.929 |
|
S4 |
C2 |
N6 |
123.929 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.041 |
|
C1 |
N5 |
H8 |
120.014 |
|
C2 |
N6 |
H9 |
118.041 |
|
C2 |
N6 |
H10 |
120.014 |
|
H7 |
N5 |
H8 |
121.945 |
|
H9 |
N6 |
H10 |
121.945 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.