|
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
CCSD/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6341 |
-0.3518 |
-0.0530 |
|
-1.6336 |
0.3543 |
-0.0540 |
| C2 |
0.4961 |
0.6476 |
0.0898 |
|
-0.4969 |
-0.6378 |
0.1410 |
| S3 |
-1.1610 |
-0.1004 |
-0.0794 |
|
1.1601 |
0.0898 |
-0.1024 |
| H4 |
2.5986 |
0.1542 |
0.0199 |
|
-2.5985 |
-0.1415 |
0.0670 |
| H5 |
1.5891 |
-1.1061 |
0.7331 |
|
-1.5748 |
1.1605 |
0.6778 |
| H6 |
1.5814 |
-0.8636 |
-1.0129 |
|
-1.5929 |
0.7988 |
-1.0474 |
| H7 |
0.5504 |
1.1770 |
1.0390 |
|
-0.5393 |
-1.1007 |
1.1249 |
| H8 |
0.5368 |
1.3956 |
-0.7013 |
|
-0.5513 |
-1.4381 |
-0.5963 |
| H9 |
-1.0618 |
-0.9256 |
0.9717 |
|
1.0786 |
0.9855 |
0.8909 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5213 |
2.8065 |
1.0916 |
1.0904 |
1.0890 |
2.1689 |
2.1629 |
2.9406 |
| C2 |
1.5213 |
| 1.8259 |
2.1607 |
2.1643 |
2.1628 |
1.0882 |
1.0895 |
2.3832 |
| S3 |
2.8065 |
1.8259 |
| 3.7695 |
3.0389 |
2.9957 |
2.4107 |
2.3468 |
1.3400 |
| H4 |
1.0916 |
2.1607 |
3.7695 |
| 1.7652 |
1.7712 |
2.5059 |
2.5124 |
3.9332 |
| H5 |
1.0904 |
2.1643 |
3.0389 |
1.7652 |
| 1.7628 |
2.5269 |
3.0698 |
2.6678 |
| H6 |
1.0890 |
2.1628 |
2.9957 |
1.7712 |
1.7628 |
| 3.0720 |
2.5084 |
3.3059 |
| H7 |
2.1689 |
1.0882 |
2.4107 |
2.5059 |
2.5269 |
3.0720 |
| 1.7540 |
2.6504 |
| H8 |
2.1629 |
1.0895 |
2.3468 |
2.5124 |
3.0698 |
2.5084 |
1.7540 |
| 3.2776 |
| H9 |
2.9406 |
2.3832 |
1.3400 |
3.9332 |
2.6678 |
3.3059 |
2.6504 |
3.2776 |
|
Maximum atom distance is 3.9332Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S3 |
113.642 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.354 |
|
C1 |
C2 |
H8 |
110.791 |
|
C2 |
C1 |
H4 |
110.493 |
|
C2 |
C1 |
H5 |
110.849 |
|
C2 |
C1 |
H6 |
110.807 |
|
C2 |
S3 |
H9 |
96.455 |
|
S3 |
C2 |
H7 |
108.991 |
|
S3 |
C2 |
H8 |
104.352 |
|
H4 |
C1 |
H5 |
107.995 |
|
H4 |
C1 |
H6 |
108.634 |
|
H5 |
C1 |
H6 |
107.964 |
|
H7 |
C2 |
H8 |
107.308 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.