|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP2=FULL/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0640 |
0.7584 |
0.0000 |
|
0.6801 |
0.3416 |
0.0000 |
| C2 |
0.0640 |
-0.7584 |
0.0000 |
|
-0.6801 |
-0.3416 |
0.0000 |
| S3 |
1.3213 |
1.7909 |
0.0000 |
|
0.8366 |
2.0623 |
0.0000 |
| S4 |
-1.3213 |
-1.7909 |
0.0000 |
|
-0.8366 |
-2.0623 |
0.0000 |
| N5 |
-1.3213 |
1.2158 |
0.0000 |
|
1.7270 |
-0.4914 |
0.0000 |
| N6 |
1.3213 |
-1.2158 |
0.0000 |
|
-1.7270 |
0.4914 |
0.0000 |
| H7 |
-2.0956 |
0.5478 |
0.0000 |
|
1.5620 |
-1.5006 |
0.0000 |
| H8 |
-1.4903 |
2.2173 |
0.0000 |
|
2.6692 |
-0.1122 |
0.0000 |
| H9 |
2.0956 |
-0.5478 |
0.0000 |
|
-1.5620 |
1.5006 |
0.0000 |
| H10 |
1.4903 |
-2.2173 |
0.0000 |
|
-2.6692 |
0.1122 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5221 |
1.7278 |
2.8424 |
1.3379 |
2.4117 |
2.0425 |
2.0403 |
2.5239 |
3.3572 |
| C2 |
1.5221 |
| 2.8424 |
1.7278 |
2.4117 |
1.3379 |
2.5239 |
3.3572 |
2.0425 |
2.0403 |
| S3 |
1.7278 |
2.8424 |
| 4.4511 |
2.7044 |
3.0067 |
3.6360 |
2.8437 |
2.4635 |
4.0117 |
| S4 |
2.8424 |
1.7278 |
4.4511 |
| 3.0067 |
2.7044 |
2.4635 |
4.0117 |
3.6360 |
2.8437 |
| N5 |
1.3379 |
2.4117 |
2.7044 |
3.0067 |
| 3.5911 |
1.0226 |
1.0157 |
3.8452 |
4.4375 |
| N6 |
2.4117 |
1.3379 |
3.0067 |
2.7044 |
3.5911 |
| 3.8452 |
4.4375 |
1.0226 |
1.0157 |
| H7 |
2.0425 |
2.5239 |
3.6360 |
2.4635 |
1.0226 |
3.8452 |
| 1.7759 |
4.3321 |
4.5282 |
| H8 |
2.0403 |
3.3572 |
2.8437 |
4.0117 |
1.0157 |
4.4375 |
1.7759 |
| 4.5282 |
5.3432 |
| H9 |
2.5239 |
2.0425 |
2.4635 |
3.6360 |
3.8452 |
1.0226 |
4.3321 |
4.5282 |
| 1.7759 |
| H10 |
3.3572 |
2.0403 |
4.0117 |
2.8437 |
4.4375 |
1.0157 |
4.5282 |
5.3432 |
1.7759 |
|
Maximum atom distance is 5.3432Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.871 |
|
C1 |
C2 |
N6 |
114.819 |
|
C2 |
C1 |
S3 |
121.871 |
|
C2 |
C1 |
N5 |
114.819 |
|
S3 |
C1 |
N5 |
123.310 |
|
S4 |
C2 |
N6 |
123.310 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.225 |
|
C1 |
N5 |
H8 |
119.571 |
|
C2 |
N6 |
H9 |
119.225 |
|
C2 |
N6 |
H10 |
119.571 |
|
H7 |
N5 |
H8 |
121.204 |
|
H9 |
N6 |
H10 |
121.204 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.