|
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 CH3CH2SH (ethanethiol)
1A C1
1910171554
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 INChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N
HSEh1PBE/6-311G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6348 |
-0.3486 |
-0.0532 |
|
1.6323 |
-0.3605 |
-0.0502 |
C2 |
0.4963 |
0.6416 |
0.0914 |
|
0.5004 |
0.6436 |
0.0409 |
S3 |
-1.1618 |
-0.0999 |
-0.0808 |
|
-1.1632 |
-0.0987 |
-0.0588 |
H4 |
2.6010 |
0.1627 |
0.0100 |
|
2.6016 |
0.1486 |
-0.0346 |
H5 |
1.6082 |
-1.1038 |
0.7373 |
|
1.6126 |
-1.0597 |
0.7904 |
H6 |
1.5836 |
-0.8691 |
-1.0118 |
|
1.5661 |
-0.9451 |
-0.9702 |
H7 |
0.5491 |
1.1789 |
1.0407 |
|
0.5683 |
1.2442 |
0.9503 |
H8 |
0.5334 |
1.3938 |
-0.7003 |
|
0.5306 |
1.3397 |
-0.8009 |
H9 |
-1.0729 |
-0.9223 |
0.9870 |
|
-1.0641 |
-0.8466 |
1.0615 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5158 |
2.8078 |
1.0950 |
1.0935 |
1.0920 |
2.1699 |
2.1605 |
2.9568 |
C2 |
1.5158 |
| 1.8245 |
2.1600 |
2.1679 |
2.1637 |
1.0920 |
1.0927 |
2.3896 |
S3 |
2.8078 |
1.8245 |
| 3.7730 |
3.0578 |
2.9993 |
2.4125 |
2.3428 |
1.3507 |
H4 |
1.0950 |
2.1600 |
3.7730 |
| 1.7660 |
1.7731 |
2.5109 |
2.5090 |
3.9534 |
H5 |
1.0935 |
2.1679 |
3.0578 |
1.7660 |
| 1.7649 |
2.5346 |
3.0757 |
2.6988 |
H6 |
1.0920 |
2.1637 |
2.9993 |
1.7731 |
1.7649 |
| 3.0785 |
2.5141 |
3.3250 |
H7 |
2.1699 |
1.0920 |
2.4125 |
2.5109 |
2.5346 |
3.0785 |
| 1.7542 |
2.6549 |
H8 |
2.1605 |
1.0927 |
2.3428 |
2.5090 |
3.0757 |
2.5141 |
1.7542 |
| 3.2851 |
H9 |
2.9568 |
2.3896 |
1.3507 |
3.9534 |
2.6988 |
3.3250 |
2.6549 |
3.2851 |
|
Maximum atom distance is 3.9534Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S3 |
114.086 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.594 |
|
C1 |
C2 |
H8 |
110.797 |
C2 |
C1 |
H4 |
110.621 |
|
C2 |
C1 |
H5 |
111.340 |
C2 |
C1 |
H6 |
111.098 |
|
C2 |
S3 |
H9 |
96.489 |
S3 |
C2 |
H7 |
109.024 |
|
S3 |
C2 |
H8 |
104.019 |
H4 |
C1 |
H5 |
107.592 |
|
H4 |
C1 |
H6 |
108.334 |
H5 |
C1 |
H6 |
107.713 |
|
H7 |
C2 |
H8 |
106.825 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.