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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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Geometry for CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4127 |
0.3872 |
0.0000 |
|
0.0172 |
0.4123 |
0.3872 |
| S2 |
0.0546 |
-1.3878 |
0.0000 |
|
-0.0023 |
-0.0545 |
-1.3878 |
| H3 |
-1.5046 |
0.3381 |
0.0000 |
|
0.0629 |
1.5033 |
0.3381 |
| H4 |
1.3842 |
-1.1798 |
0.0000 |
|
-0.0579 |
-1.3830 |
-1.1798 |
| C5 |
0.0546 |
1.0901 |
1.2635 |
|
1.2601 |
-0.1073 |
1.0901 |
| C6 |
0.0546 |
1.0901 |
-1.2635 |
|
-1.2646 |
-0.0017 |
1.0901 |
| H7 |
1.1461 |
1.1170 |
1.3083 |
|
1.2592 |
-1.1998 |
1.1170 |
| H8 |
1.1461 |
1.1170 |
-1.3083 |
|
-1.3550 |
-1.0904 |
1.1170 |
| H9 |
-0.3050 |
2.1225 |
1.2802 |
|
1.2918 |
0.2512 |
2.1225 |
| H10 |
-0.3071 |
0.5821 |
2.1567 |
|
2.1676 |
0.2167 |
0.5821 |
| H11 |
-0.3050 |
2.1225 |
-1.2802 |
|
-1.2663 |
0.3582 |
2.1225 |
| H12 |
-0.3071 |
0.5821 |
-2.1567 |
|
-2.1419 |
0.3970 |
0.5821 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8355 |
1.0930 |
2.3842 |
1.5194 |
1.5194 |
2.1619 |
2.1619 |
2.1592 |
2.1680 |
2.1592 |
2.1680 |
| S2 |
1.8355 |
| 2.3259 |
1.3458 |
2.7814 |
2.7814 |
3.0294 |
3.0294 |
3.7538 |
2.9433 |
3.7538 |
2.9433 |
| H3 |
1.0930 |
2.3259 |
| 3.2633 |
2.1431 |
2.1431 |
3.0569 |
3.0569 |
2.5025 |
2.4789 |
2.5025 |
2.4789 |
| H4 |
2.3842 |
1.3458 |
3.2633 |
| 2.9183 |
2.9183 |
2.6540 |
2.6540 |
3.9240 |
3.2582 |
3.9240 |
3.2582 |
| C5 |
1.5194 |
2.7814 |
2.1431 |
2.9183 |
| 2.5269 |
1.0928 |
2.7939 |
1.0934 |
1.0893 |
2.7686 |
3.4765 |
| C6 |
1.5194 |
2.7814 |
2.1431 |
2.9183 |
2.5269 |
| 2.7939 |
1.0928 |
2.7686 |
3.4765 |
1.0934 |
1.0893 |
| H7 |
2.1619 |
3.0294 |
3.0569 |
2.6540 |
1.0928 |
2.7939 |
| 2.6165 |
1.7656 |
1.7657 |
3.1332 |
3.7952 |
| H8 |
2.1619 |
3.0294 |
3.0569 |
2.6540 |
2.7939 |
1.0928 |
2.6165 |
| 3.1332 |
3.7952 |
1.7656 |
1.7657 |
| H9 |
2.1592 |
3.7538 |
2.5025 |
3.9240 |
1.0934 |
2.7686 |
1.7656 |
3.1332 |
| 1.7723 |
2.5604 |
3.7663 |
| H10 |
2.1680 |
2.9433 |
2.4789 |
3.2582 |
1.0893 |
3.4765 |
1.7657 |
3.7952 |
1.7723 |
| 3.7663 |
4.3133 |
| H11 |
2.1592 |
3.7538 |
2.5025 |
3.9240 |
2.7686 |
1.0934 |
3.1332 |
1.7656 |
2.5604 |
3.7663 |
| 1.7723 |
| H12 |
2.1680 |
2.9433 |
2.4789 |
3.2582 |
3.4765 |
1.0893 |
3.7952 |
1.7657 |
3.7663 |
4.3133 |
1.7723 |
|
Maximum atom distance is 4.3133Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.658 |
|
S2 |
C1 |
C6 |
111.658 |
|
C5 |
C1 |
C6 |
112.511 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
95.857 |
|
C1 |
C5 |
H7 |
110.650 |
|
C1 |
C5 |
H9 |
110.391 |
|
C1 |
C5 |
H10 |
111.347 |
|
C1 |
C6 |
H8 |
110.650 |
|
C1 |
C6 |
H11 |
110.391 |
|
C1 |
C6 |
H12 |
111.347 |
|
S2 |
C1 |
H3 |
102.176 |
|
H3 |
C1 |
C5 |
109.146 |
|
H3 |
C1 |
C6 |
109.146 |
|
H7 |
C5 |
H9 |
107.730 |
|
H7 |
C5 |
H10 |
108.031 |
|
H8 |
C6 |
H11 |
107.730 |
|
H8 |
C6 |
H12 |
108.031 |
|
H9 |
C5 |
H10 |
108.576 |
|
H11 |
C6 |
H12 |
108.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.