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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 C(CH3)3SH (2-Propanethiol, 2-methyl-)
1A' CS
1910171554
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 INChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N
HF/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3812 |
-0.0064 |
0.0000 |
|
0.3811 |
0.0079 |
0.0000 |
S2 |
-1.5375 |
0.0895 |
0.0000 |
|
-1.5398 |
0.0318 |
0.0000 |
C3 |
0.8509 |
1.4503 |
0.0000 |
|
0.7959 |
1.4811 |
0.0000 |
C4 |
0.8509 |
-0.7329 |
1.2615 |
|
0.8778 |
-0.7005 |
1.2615 |
C5 |
0.8509 |
-0.7329 |
-1.2615 |
|
0.8778 |
-0.7005 |
-1.2615 |
H6 |
-1.7999 |
-1.2406 |
0.0000 |
|
-1.7521 |
-1.3072 |
0.0000 |
H7 |
1.9360 |
1.4793 |
0.0000 |
|
1.8792 |
1.5508 |
0.0000 |
H8 |
0.4985 |
1.9767 |
-0.8780 |
|
0.4241 |
1.9940 |
-0.8780 |
H9 |
0.4985 |
1.9767 |
0.8780 |
|
0.4241 |
1.9940 |
0.8780 |
H10 |
1.9366 |
-0.7569 |
1.2855 |
|
1.9637 |
-0.6838 |
1.2855 |
H11 |
1.9366 |
-0.7569 |
-1.2855 |
|
1.9637 |
-0.6838 |
-1.2855 |
H12 |
0.5001 |
-0.2324 |
2.1542 |
|
0.5085 |
-0.2135 |
2.1542 |
H13 |
0.4955 |
-1.7566 |
1.2851 |
|
0.5610 |
-1.7368 |
1.2851 |
H14 |
0.5001 |
-0.2324 |
-2.1542 |
|
0.5085 |
-0.2135 |
-2.1542 |
H15 |
0.4955 |
-1.7566 |
-1.2851 |
|
0.5610 |
-1.7368 |
-1.2851 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.9211 |
1.5305 |
1.5296 |
1.5296 |
2.5060 |
2.1505 |
2.1719 |
2.1719 |
2.1530 |
2.1530 |
2.1692 |
2.1743 |
2.1692 |
2.1743 |
S2 |
1.9211 |
| 2.7489 |
2.8235 |
2.8235 |
1.3557 |
3.7412 |
2.9117 |
2.9117 |
3.7999 |
3.7999 |
2.9826 |
3.0320 |
2.9826 |
3.0320 |
C3 |
1.5305 |
2.7489 |
| 2.5215 |
2.5215 |
3.7772 |
1.0855 |
1.0826 |
1.0826 |
2.7755 |
2.7755 |
2.7559 |
3.4730 |
2.7559 |
3.4730 |
C4 |
1.5296 |
2.8235 |
2.5215 |
| 2.5229 |
2.9792 |
2.7681 |
3.4704 |
2.7592 |
1.0863 |
2.7689 |
1.0819 |
1.0838 |
3.4699 |
2.7675 |
C5 |
1.5296 |
2.8235 |
2.5215 |
2.5229 |
| 2.9792 |
2.7681 |
2.7592 |
3.4704 |
2.7689 |
1.0863 |
3.4699 |
2.7675 |
1.0819 |
1.0838 |
H6 |
2.5060 |
1.3557 |
3.7772 |
2.9792 |
2.9792 |
| 4.6210 |
4.0502 |
4.0502 |
3.9810 |
3.9810 |
3.3086 |
2.6808 |
3.3086 |
2.6808 |
H7 |
2.1505 |
3.7412 |
1.0855 |
2.7681 |
2.7681 |
4.6210 |
| 1.7563 |
1.7563 |
2.5793 |
2.5793 |
3.1035 |
3.7679 |
3.1035 |
3.7679 |
H8 |
2.1719 |
2.9117 |
1.0826 |
3.4704 |
2.7592 |
4.0502 |
1.7563 |
| 1.7560 |
3.7711 |
3.1156 |
3.7515 |
4.3146 |
2.5512 |
3.7554 |
H9 |
2.1719 |
2.9117 |
1.0826 |
2.7592 |
3.4704 |
4.0502 |
1.7563 |
1.7560 |
| 3.1156 |
3.7711 |
2.5512 |
3.7554 |
3.7515 |
4.3146 |
H10 |
2.1530 |
3.7999 |
2.7755 |
1.0863 |
2.7689 |
3.9810 |
2.5793 |
3.7711 |
3.1156 |
| 2.5711 |
1.7587 |
1.7539 |
3.7643 |
3.1120 |
H11 |
2.1530 |
3.7999 |
2.7755 |
2.7689 |
1.0863 |
3.9810 |
2.5793 |
3.1156 |
3.7711 |
2.5711 |
| 3.7643 |
3.1120 |
1.7587 |
1.7539 |
H12 |
2.1692 |
2.9826 |
2.7559 |
1.0819 |
3.4699 |
3.3086 |
3.1035 |
3.7515 |
2.5512 |
1.7587 |
3.7643 |
| 1.7545 |
4.3083 |
3.7619 |
H13 |
2.1743 |
3.0320 |
3.4730 |
1.0838 |
2.7675 |
2.6808 |
3.7679 |
4.3146 |
3.7554 |
1.7539 |
3.1120 |
1.7545 |
| 3.7619 |
2.5702 |
H14 |
2.1692 |
2.9826 |
2.7559 |
3.4699 |
1.0819 |
3.3086 |
3.1035 |
2.5512 |
3.7515 |
3.7643 |
1.7587 |
4.3083 |
3.7619 |
| 1.7545 |
H15 |
2.1743 |
3.0320 |
3.4730 |
2.7675 |
1.0838 |
2.6808 |
3.7679 |
3.7554 |
4.3146 |
3.1120 |
1.7539 |
3.7619 |
2.5702 |
1.7545 |
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Maximum atom distance is 4.6210Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.012 |
|
S2 |
C1 |
C4 |
109.293 |
S2 |
C1 |
C5 |
109.293 |
|
C3 |
C1 |
C4 |
110.965 |
C3 |
C1 |
C5 |
110.965 |
|
C4 |
C1 |
C5 |
111.113 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
98.297 |
|
C1 |
C3 |
H7 |
109.402 |
C1 |
C3 |
H8 |
111.276 |
|
C1 |
C3 |
H9 |
111.276 |
C1 |
C4 |
H10 |
109.615 |
|
C1 |
C4 |
H12 |
111.173 |
C1 |
C4 |
H13 |
111.463 |
|
C1 |
C5 |
H11 |
109.615 |
C1 |
C5 |
H14 |
111.173 |
|
C1 |
C5 |
H15 |
111.463 |
H7 |
C3 |
H8 |
108.202 |
|
H7 |
C3 |
H9 |
108.202 |
H8 |
C3 |
H9 |
108.381 |
|
H10 |
C4 |
H12 |
108.420 |
H10 |
C4 |
H13 |
107.841 |
|
H11 |
C5 |
H14 |
108.420 |
H11 |
C5 |
H15 |
107.841 |
|
H12 |
C4 |
H13 |
108.219 |
H14 |
C5 |
H15 |
108.219 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.