|
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 CH3SCH2CH3 (Ethane, (methylthio)-)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 INChIKey=WXEHBUMAEPOYKP-UHFFFAOYSA-N
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7675 |
-1.3346 |
0.0000 |
|
-2.2123 |
-0.1047 |
0.0000 |
| H2 |
1.9412 |
-2.4168 |
0.0000 |
|
-3.0380 |
0.6160 |
0.0000 |
| H3 |
2.2425 |
-0.9074 |
0.8886 |
|
-2.3042 |
-0.7369 |
0.8886 |
| H4 |
2.2425 |
-0.9074 |
-0.8886 |
|
-2.3042 |
-0.7369 |
-0.8886 |
| C5 |
0.2612 |
-1.0460 |
0.0000 |
|
-0.8698 |
0.6370 |
0.0000 |
| H6 |
-0.2223 |
-1.4471 |
-0.8938 |
|
-0.7547 |
1.2545 |
-0.8938 |
| H7 |
-0.2223 |
-1.4471 |
0.8938 |
|
-0.7547 |
1.2545 |
0.8938 |
| S8 |
0.0000 |
0.8451 |
0.0000 |
|
0.5406 |
-0.6496 |
0.0000 |
| C9 |
-1.9017 |
0.8689 |
0.0000 |
|
2.0176 |
0.5485 |
0.0000 |
| H10 |
-2.2757 |
0.3767 |
-0.8992 |
|
1.9902 |
1.1661 |
-0.8992 |
| H11 |
-2.2757 |
0.3767 |
0.8992 |
|
1.9902 |
1.1661 |
0.8992 |
| H12 |
-2.1923 |
1.9200 |
0.0000 |
|
2.9133 |
-0.0736 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
S8 |
C9 |
H10 |
H11 |
H12 |
| C1 |
|
1.0960 |
1.0944 |
1.0944 |
1.5338 |
2.1843 |
2.1843 |
2.8063 |
4.2800 |
4.4816 |
4.4816 |
5.1257 |
| H2 |
1.0960 |
| 1.7772 |
1.7772 |
2.1683 |
2.5338 |
2.5338 |
3.7958 |
5.0560 |
5.1376 |
5.1376 |
5.9912 |
| H3 |
1.0944 |
1.7772 |
| 1.7772 |
2.1759 |
3.0893 |
2.5232 |
2.9816 |
4.5956 |
5.0259 |
4.6972 |
5.3341 |
| H4 |
1.0944 |
1.7772 |
1.7772 |
| 2.1759 |
2.5232 |
3.0893 |
2.9816 |
4.5956 |
4.6972 |
5.0259 |
5.3341 |
| C5 |
1.5338 |
2.1683 |
2.1759 |
2.1759 |
|
1.0925 |
1.0925 |
1.9091 |
2.8887 |
3.0444 |
3.0444 |
3.8493 |
| H6 |
2.1843 |
2.5338 |
3.0893 |
2.5232 |
1.0925 |
| 1.7877 |
2.4703 |
2.9971 |
2.7464 |
3.2799 |
4.0022 |
| H7 |
2.1843 |
2.5338 |
2.5232 |
3.0893 |
1.0925 |
1.7877 |
| 2.4703 |
2.9971 |
3.2799 |
2.7464 |
4.0022 |
| S8 |
2.8063 |
3.7958 |
2.9816 |
2.9816 |
1.9091 |
2.4703 |
2.4703 |
| 1.9018 |
2.4914 |
2.4914 |
2.4417 |
| C9 |
4.2800 |
5.0560 |
4.5956 |
4.5956 |
2.8887 |
2.9971 |
2.9971 |
1.9018 |
|
1.0912 |
1.0912 |
1.0906 |
| H10 |
4.4816 |
5.1376 |
5.0259 |
4.6972 |
3.0444 |
2.7464 |
3.2799 |
2.4914 |
1.0912 |
| 1.7984 |
1.7881 |
| H11 |
4.4816 |
5.1376 |
4.6972 |
5.0259 |
3.0444 |
3.2799 |
2.7464 |
2.4914 |
1.0912 |
1.7984 |
| 1.7881 |
| H12 |
5.1257 |
5.9912 |
5.3341 |
5.3341 |
3.8493 |
4.0022 |
4.0022 |
2.4417 |
1.0906 |
1.7881 |
1.7881 |
|
Maximum atom distance is 5.9912Å
between atoms H2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
S8 |
108.709 |
|
C5 |
S8 |
C9 |
98.579 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.441 |
|
C1 |
C5 |
H7 |
111.441 |
|
H2 |
C1 |
H3 |
108.457 |
|
H2 |
C1 |
H4 |
108.457 |
|
H2 |
C1 |
C5 |
109.964 |
|
H3 |
C1 |
H4 |
108.578 |
|
H3 |
C1 |
C5 |
110.659 |
|
H4 |
C1 |
C5 |
110.659 |
|
H6 |
C5 |
H7 |
109.801 |
|
H6 |
C5 |
S8 |
107.646 |
|
H7 |
C5 |
S8 |
107.646 |
|
S8 |
C9 |
H10 |
109.701 |
|
S8 |
C9 |
H11 |
109.701 |
|
S8 |
C9 |
H12 |
106.173 |
|
H10 |
C9 |
H11 |
110.981 |
|
H10 |
C9 |
H12 |
110.084 |
|
H11 |
C9 |
H12 |
110.084 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.