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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
MP4/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0427 |
0.7671 |
0.0000 |
|
0.6709 |
0.3743 |
0.0000 |
| C2 |
0.0427 |
-0.7671 |
0.0000 |
|
-0.6709 |
-0.3743 |
0.0000 |
| S3 |
1.3037 |
1.7550 |
0.0000 |
|
0.7852 |
2.0403 |
0.0000 |
| S4 |
-1.3037 |
-1.7550 |
0.0000 |
|
-0.7852 |
-2.0403 |
0.0000 |
| N5 |
-1.3037 |
1.2233 |
0.0000 |
|
1.7310 |
-0.4469 |
0.0000 |
| N6 |
1.3037 |
-1.2233 |
0.0000 |
|
-1.7310 |
0.4469 |
0.0000 |
| H7 |
-2.0767 |
0.5596 |
0.0000 |
|
1.5839 |
-1.4551 |
0.0000 |
| H8 |
-1.4736 |
2.2228 |
0.0000 |
|
2.6663 |
-0.0557 |
0.0000 |
| H9 |
2.0767 |
-0.5596 |
0.0000 |
|
-1.5839 |
1.4551 |
0.0000 |
| H10 |
1.4736 |
-2.2228 |
0.0000 |
|
-2.6663 |
0.0557 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5365 |
1.6700 |
2.8197 |
1.3409 |
2.4029 |
2.0445 |
2.0412 |
2.5004 |
3.3523 |
| C2 |
1.5365 |
| 2.8197 |
1.6700 |
2.4029 |
1.3409 |
2.5004 |
3.3523 |
2.0445 |
2.0412 |
| S3 |
1.6700 |
2.8197 |
| 4.3724 |
2.6610 |
2.9783 |
3.5855 |
2.8163 |
2.4403 |
3.9814 |
| S4 |
2.8197 |
1.6700 |
4.3724 |
| 2.9783 |
2.6610 |
2.4403 |
3.9814 |
3.5855 |
2.8163 |
| N5 |
1.3409 |
2.4029 |
2.6610 |
2.9783 |
| 3.5754 |
1.0189 |
1.0138 |
3.8217 |
4.4258 |
| N6 |
2.4029 |
1.3409 |
2.9783 |
2.6610 |
3.5754 |
| 3.8217 |
4.4258 |
1.0189 |
1.0138 |
| H7 |
2.0445 |
2.5004 |
3.5855 |
2.4403 |
1.0189 |
3.8217 |
| 1.7692 |
4.3016 |
4.5107 |
| H8 |
2.0412 |
3.3523 |
2.8163 |
3.9814 |
1.0138 |
4.4258 |
1.7692 |
| 4.5107 |
5.3337 |
| H9 |
2.5004 |
2.0445 |
2.4403 |
3.5855 |
3.8217 |
1.0189 |
4.3016 |
4.5107 |
| 1.7692 |
| H10 |
3.3523 |
2.0412 |
3.9814 |
2.8163 |
4.4258 |
1.0138 |
4.5107 |
5.3337 |
1.7692 |
|
Maximum atom distance is 5.3337Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
123.081 |
|
C1 |
C2 |
N6 |
113.079 |
|
C2 |
C1 |
S3 |
123.081 |
|
C2 |
C1 |
N5 |
113.079 |
|
S3 |
C1 |
N5 |
123.839 |
|
S4 |
C2 |
N6 |
123.839 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.463 |
|
C1 |
N5 |
H8 |
119.538 |
|
C2 |
N6 |
H9 |
119.463 |
|
C2 |
N6 |
H10 |
119.538 |
|
H7 |
N5 |
H8 |
120.999 |
|
H9 |
N6 |
H10 |
120.999 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.