|
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
B2PLYP/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0473 |
0.7654 |
0.0000 |
|
0.6495 |
0.4078 |
0.0000 |
| C2 |
0.0473 |
-0.7654 |
0.0000 |
|
-0.6495 |
-0.4078 |
0.0000 |
| S3 |
1.3002 |
1.7447 |
0.0000 |
|
0.6596 |
2.0735 |
0.0000 |
| S4 |
-1.3002 |
-1.7447 |
0.0000 |
|
-0.6596 |
-2.0735 |
0.0000 |
| N5 |
-1.3002 |
1.2152 |
0.0000 |
|
1.7453 |
-0.3480 |
0.0000 |
| N6 |
1.3002 |
-1.2152 |
0.0000 |
|
-1.7453 |
0.3480 |
0.0000 |
| H7 |
-2.0585 |
0.5413 |
0.0000 |
|
1.6398 |
-1.3570 |
0.0000 |
| H8 |
-1.4736 |
2.2067 |
0.0000 |
|
2.6520 |
0.0892 |
0.0000 |
| H9 |
2.0585 |
-0.5413 |
0.0000 |
|
-1.6398 |
1.3570 |
0.0000 |
| H10 |
1.4736 |
-2.2067 |
0.0000 |
|
-2.6520 |
-0.0892 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5337 |
1.6658 |
2.8054 |
1.3311 |
2.3955 |
2.0236 |
2.0277 |
2.4783 |
3.3386 |
| C2 |
1.5337 |
| 2.8054 |
1.6658 |
2.3955 |
1.3311 |
2.4783 |
3.3386 |
2.0236 |
2.0277 |
| S3 |
1.6658 |
2.8054 |
| 4.3518 |
2.6537 |
2.9599 |
3.5677 |
2.8119 |
2.4085 |
3.9552 |
| S4 |
2.8054 |
1.6658 |
4.3518 |
| 2.9599 |
2.6537 |
2.4085 |
3.9552 |
3.5677 |
2.8119 |
| N5 |
1.3311 |
2.3955 |
2.6537 |
2.9599 |
| 3.5592 |
1.0145 |
1.0066 |
3.7902 |
4.4048 |
| N6 |
2.3955 |
1.3311 |
2.9599 |
2.6537 |
3.5592 |
| 3.7902 |
4.4048 |
1.0145 |
1.0066 |
| H7 |
2.0236 |
2.4783 |
3.5677 |
2.4085 |
1.0145 |
3.7902 |
| 1.7651 |
4.2569 |
4.4751 |
| H8 |
2.0277 |
3.3386 |
2.8119 |
3.9552 |
1.0066 |
4.4048 |
1.7651 |
| 4.4751 |
5.3069 |
| H9 |
2.4783 |
2.0236 |
2.4085 |
3.5677 |
3.7902 |
1.0145 |
4.2569 |
4.4751 |
| 1.7651 |
| H10 |
3.3386 |
2.0277 |
3.9552 |
2.8119 |
4.4048 |
1.0066 |
4.4751 |
5.3069 |
1.7651 |
|
Maximum atom distance is 5.3069Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.472 |
|
C1 |
C2 |
N6 |
113.286 |
|
C2 |
C1 |
S3 |
122.472 |
|
C2 |
C1 |
N5 |
113.286 |
|
S3 |
C1 |
N5 |
124.242 |
|
S4 |
C2 |
N6 |
124.242 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.625 |
|
C1 |
N5 |
H8 |
119.668 |
|
C2 |
N6 |
H9 |
118.625 |
|
C2 |
N6 |
H10 |
119.668 |
|
H7 |
N5 |
H8 |
121.706 |
|
H9 |
N6 |
H10 |
121.706 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.