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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
CCSD(T)=FULL/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0458 |
0.7698 |
0.0000 |
|
0.6811 |
0.3616 |
0.0000 |
| C2 |
0.0458 |
-0.7698 |
0.0000 |
|
-0.6811 |
-0.3616 |
0.0000 |
| S3 |
1.3085 |
1.7546 |
0.0000 |
|
0.8170 |
2.0306 |
0.0000 |
| S4 |
-1.3085 |
-1.7546 |
0.0000 |
|
-0.8170 |
-2.0306 |
0.0000 |
| N5 |
-1.3085 |
1.2160 |
0.0000 |
|
1.7194 |
-0.4843 |
0.0000 |
| N6 |
1.3085 |
-1.2160 |
0.0000 |
|
-1.7194 |
0.4843 |
0.0000 |
| H7 |
-2.0630 |
0.5271 |
0.0000 |
|
1.5239 |
-1.4871 |
0.0000 |
| H8 |
-1.4861 |
2.2145 |
0.0000 |
|
2.6643 |
-0.1162 |
0.0000 |
| H9 |
2.0630 |
-0.5271 |
0.0000 |
|
-1.5239 |
1.4871 |
0.0000 |
| H10 |
1.4861 |
-2.2145 |
0.0000 |
|
-2.6643 |
0.1162 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5422 |
1.6745 |
2.8225 |
1.3392 |
2.4036 |
2.0318 |
2.0400 |
2.4757 |
3.3544 |
| C2 |
1.5422 |
| 2.8225 |
1.6745 |
2.4036 |
1.3392 |
2.4757 |
3.3544 |
2.0318 |
2.0400 |
| S3 |
1.6745 |
2.8225 |
| 4.3776 |
2.6719 |
2.9706 |
3.5880 |
2.8322 |
2.4032 |
3.9730 |
| S4 |
2.8225 |
1.6745 |
4.3776 |
| 2.9706 |
2.6719 |
2.4032 |
3.9730 |
3.5880 |
2.8322 |
| N5 |
1.3392 |
2.4036 |
2.6719 |
2.9706 |
| 3.5726 |
1.0217 |
1.0141 |
3.7955 |
4.4247 |
| N6 |
2.4036 |
1.3392 |
2.9706 |
2.6719 |
3.5726 |
| 3.7955 |
4.4247 |
1.0217 |
1.0141 |
| H7 |
2.0318 |
2.4757 |
3.5880 |
2.4032 |
1.0217 |
3.7955 |
| 1.7833 |
4.2586 |
4.4847 |
| H8 |
2.0400 |
3.3544 |
2.8322 |
3.9730 |
1.0141 |
4.4247 |
1.7833 |
| 4.4847 |
5.3338 |
| H9 |
2.4757 |
2.0318 |
2.4032 |
3.5880 |
3.7955 |
1.0217 |
4.2586 |
4.4847 |
| 1.7833 |
| H10 |
3.3544 |
2.0400 |
3.9730 |
2.8322 |
4.4247 |
1.0141 |
4.4847 |
5.3338 |
1.7833 |
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Maximum atom distance is 5.3338Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.618 |
|
C1 |
C2 |
N6 |
112.870 |
|
C2 |
C1 |
S3 |
122.618 |
|
C2 |
C1 |
N5 |
112.870 |
|
S3 |
C1 |
N5 |
124.512 |
|
S4 |
C2 |
N6 |
124.512 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.138 |
|
C1 |
N5 |
H8 |
119.548 |
|
C2 |
N6 |
H9 |
118.138 |
|
C2 |
N6 |
H10 |
119.548 |
|
H7 |
N5 |
H8 |
122.313 |
|
H9 |
N6 |
H10 |
122.313 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.