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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
B3PW91/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0523 |
0.7686 |
0.0000 |
|
0.6824 |
0.3576 |
0.0000 |
| C2 |
0.0523 |
-0.7686 |
0.0000 |
|
-0.6824 |
-0.3576 |
0.0000 |
| S3 |
1.3050 |
1.7320 |
0.0000 |
|
0.7931 |
2.0184 |
0.0000 |
| S4 |
-1.3050 |
-1.7320 |
0.0000 |
|
-0.7931 |
-2.0184 |
0.0000 |
| N5 |
-1.3050 |
1.2180 |
0.0000 |
|
1.7208 |
-0.4748 |
0.0000 |
| N6 |
1.3050 |
-1.2180 |
0.0000 |
|
-1.7208 |
0.4748 |
0.0000 |
| H7 |
-2.0681 |
0.5323 |
0.0000 |
|
1.5358 |
-1.4838 |
0.0000 |
| H8 |
-1.4861 |
2.2160 |
0.0000 |
|
2.6661 |
-0.1069 |
0.0000 |
| H9 |
2.0681 |
-0.5323 |
0.0000 |
|
-1.5358 |
1.4838 |
0.0000 |
| H10 |
1.4861 |
-2.2160 |
0.0000 |
|
-2.6661 |
0.1069 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5408 |
1.6645 |
2.7968 |
1.3309 |
2.4061 |
2.0295 |
2.0374 |
2.4877 |
3.3578 |
| C2 |
1.5408 |
| 2.7968 |
1.6645 |
2.4061 |
1.3309 |
2.4877 |
3.3578 |
2.0295 |
2.0374 |
| S3 |
1.6645 |
2.7968 |
| 4.3372 |
2.6601 |
2.9500 |
3.5800 |
2.8328 |
2.3894 |
3.9522 |
| S4 |
2.7968 |
1.6645 |
4.3372 |
| 2.9500 |
2.6601 |
2.3894 |
3.9522 |
3.5800 |
2.8328 |
| N5 |
1.3309 |
2.4061 |
2.6601 |
2.9500 |
| 3.5702 |
1.0259 |
1.0143 |
3.8002 |
4.4253 |
| N6 |
2.4061 |
1.3309 |
2.9500 |
2.6601 |
3.5702 |
| 3.8002 |
4.4253 |
1.0259 |
1.0143 |
| H7 |
2.0295 |
2.4877 |
3.5800 |
2.3894 |
1.0259 |
3.8002 |
| 1.7814 |
4.2709 |
4.4928 |
| H8 |
2.0374 |
3.3578 |
2.8328 |
3.9522 |
1.0143 |
4.4253 |
1.7814 |
| 4.4928 |
5.3364 |
| H9 |
2.4877 |
2.0295 |
2.3894 |
3.5800 |
3.8002 |
1.0259 |
4.2709 |
4.4928 |
| 1.7814 |
| H10 |
3.3578 |
2.0374 |
3.9522 |
2.8328 |
4.4253 |
1.0143 |
4.4928 |
5.3364 |
1.7814 |
|
Maximum atom distance is 5.3364Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.472 |
|
C1 |
C2 |
N6 |
113.632 |
|
C2 |
C1 |
S3 |
121.472 |
|
C2 |
C1 |
N5 |
113.632 |
|
S3 |
C1 |
N5 |
124.896 |
|
S4 |
C2 |
N6 |
124.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.318 |
|
C1 |
N5 |
H8 |
120.025 |
|
C2 |
N6 |
H9 |
118.318 |
|
C2 |
N6 |
H10 |
120.025 |
|
H7 |
N5 |
H8 |
121.657 |
|
H9 |
N6 |
H10 |
121.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.