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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 CH2SHCH2SH (1,2-Ethanedithiol)
1Ag C2H
1910171554
InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 INChIKey=VYMPLPIFKRHAAC-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7614 |
0.0000 |
|
0.4954 |
-0.5782 |
0.0000 |
| C2 |
0.0000 |
-0.7614 |
0.0000 |
|
-0.4954 |
0.5782 |
0.0000 |
| S3 |
1.7424 |
-1.3382 |
0.0000 |
|
-2.1938 |
-0.1174 |
0.0000 |
| S4 |
-1.7424 |
1.3382 |
0.0000 |
|
2.1938 |
0.1174 |
0.0000 |
| H5 |
1.4656 |
-2.6570 |
0.0000 |
|
-2.8417 |
1.0641 |
0.0000 |
| H6 |
-1.4656 |
2.6570 |
0.0000 |
|
2.8417 |
-1.0641 |
0.0000 |
| H7 |
-0.5120 |
-1.1389 |
0.8902 |
|
-0.3522 |
1.1980 |
0.8902 |
| H8 |
-0.5120 |
-1.1389 |
-0.8902 |
|
-0.3522 |
1.1980 |
-0.8902 |
| H9 |
0.5120 |
1.1389 |
0.8902 |
|
0.3522 |
-1.1980 |
0.8902 |
| H10 |
0.5120 |
1.1389 |
-0.8902 |
|
0.3522 |
-1.1980 |
-0.8902 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5229 |
2.7284 |
1.8353 |
3.7194 |
2.3961 |
2.1600 |
2.1600 |
1.0941 |
1.0941 |
| C2 |
1.5229 |
| 1.8353 |
2.7284 |
2.3961 |
3.7194 |
1.0941 |
1.0941 |
2.1600 |
2.1600 |
| S3 |
2.7284 |
1.8353 |
| 4.3939 |
1.3475 |
5.1237 |
2.4319 |
2.4319 |
2.9056 |
2.9056 |
| S4 |
1.8353 |
2.7284 |
4.3939 |
| 5.1237 |
1.3475 |
2.9056 |
2.9056 |
2.4319 |
2.4319 |
| H5 |
3.7194 |
2.3961 |
1.3475 |
5.1237 |
| 6.0688 |
2.6472 |
2.6472 |
4.0138 |
4.0138 |
| H6 |
2.3961 |
3.7194 |
5.1237 |
1.3475 |
6.0688 |
| 4.0138 |
4.0138 |
2.6472 |
2.6472 |
| H7 |
2.1600 |
1.0941 |
2.4319 |
2.9056 |
2.6472 |
4.0138 |
| 1.7803 |
2.4974 |
3.0670 |
| H8 |
2.1600 |
1.0941 |
2.4319 |
2.9056 |
2.6472 |
4.0138 |
1.7803 |
| 3.0670 |
2.4974 |
| H9 |
1.0941 |
2.1600 |
2.9056 |
2.4319 |
4.0138 |
2.6472 |
2.4974 |
3.0670 |
| 1.7803 |
| H10 |
1.0941 |
2.1600 |
2.9056 |
2.4319 |
4.0138 |
2.6472 |
3.0670 |
2.4974 |
1.7803 |
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Maximum atom distance is 6.0688Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
108.316 |
|
C2 |
C1 |
S4 |
108.316 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.183 |
|
C1 |
C2 |
H8 |
110.183 |
|
C1 |
S4 |
H6 |
96.465 |
|
C2 |
C1 |
H9 |
110.183 |
|
C2 |
C1 |
H10 |
110.183 |
|
C2 |
S3 |
H5 |
96.465 |
|
S3 |
C2 |
H7 |
109.621 |
|
S3 |
C2 |
H8 |
109.621 |
|
S4 |
C1 |
H9 |
109.621 |
|
S4 |
C1 |
H10 |
109.621 |
|
H7 |
C2 |
H8 |
108.904 |
|
H9 |
C1 |
H10 |
108.904 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.