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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3454 |
-0.0076 |
0.0000 |
|
0.3455 |
0.0065 |
0.0000 |
| S2 |
-1.4981 |
0.0893 |
0.0000 |
|
-1.5005 |
0.0283 |
0.0000 |
| C3 |
0.8330 |
1.4425 |
0.0000 |
|
0.7736 |
1.4752 |
0.0000 |
| C4 |
0.8330 |
-0.7299 |
1.2557 |
|
0.8620 |
-0.6954 |
1.2557 |
| C5 |
0.8330 |
-0.7299 |
-1.2557 |
|
0.8620 |
-0.6954 |
-1.2557 |
| H6 |
-1.7596 |
-1.2146 |
0.0000 |
|
-1.7087 |
-1.2852 |
0.0000 |
| H7 |
1.9171 |
1.4614 |
0.0000 |
|
1.8561 |
1.5382 |
0.0000 |
| H8 |
0.4871 |
1.9737 |
-0.8780 |
|
0.4064 |
1.9919 |
-0.8780 |
| H9 |
0.4871 |
1.9737 |
0.8780 |
|
0.4064 |
1.9919 |
0.8780 |
| H10 |
1.9183 |
-0.7569 |
1.2691 |
|
1.9475 |
-0.6782 |
1.2691 |
| H11 |
1.9183 |
-0.7569 |
-1.2691 |
|
1.9475 |
-0.6782 |
-1.2691 |
| H12 |
0.4926 |
-0.2281 |
2.1515 |
|
0.5015 |
-0.2078 |
2.1515 |
| H13 |
0.4749 |
-1.7519 |
1.2848 |
|
0.5458 |
-1.7311 |
1.2848 |
| H14 |
0.4926 |
-0.2281 |
-2.1515 |
|
0.5015 |
-0.2078 |
-2.1515 |
| H15 |
0.4749 |
-1.7519 |
-1.2848 |
|
0.5458 |
-1.7311 |
-1.2848 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8461 |
1.5299 |
1.5285 |
1.5285 |
2.4265 |
2.1513 |
2.1717 |
2.1717 |
2.1555 |
2.1555 |
2.1677 |
2.1702 |
2.1677 |
2.1702 |
| S2 |
1.8461 |
| 2.6955 |
2.7716 |
2.7716 |
1.3299 |
3.6806 |
2.8745 |
2.8745 |
3.7415 |
3.7415 |
2.9483 |
2.9889 |
2.9483 |
2.9889 |
| C3 |
1.5299 |
2.6955 |
| 2.5092 |
2.5092 |
3.7124 |
1.0843 |
1.0829 |
1.0829 |
2.7615 |
2.7615 |
2.7451 |
3.4617 |
2.7451 |
3.4617 |
| C4 |
1.5285 |
2.7716 |
2.5092 |
| 2.5114 |
2.9212 |
2.7484 |
3.4614 |
2.7517 |
1.0857 |
2.7483 |
1.0817 |
1.0833 |
3.4607 |
2.7616 |
| C5 |
1.5285 |
2.7716 |
2.5092 |
2.5114 |
| 2.9212 |
2.7484 |
2.7517 |
3.4614 |
2.7483 |
1.0857 |
3.4607 |
2.7616 |
1.0817 |
1.0833 |
| H6 |
2.4265 |
1.3299 |
3.7124 |
2.9212 |
2.9212 |
| 4.5474 |
3.9979 |
3.9979 |
3.9175 |
3.9175 |
3.2672 |
2.6329 |
3.2672 |
2.6329 |
| H7 |
2.1513 |
3.6806 |
1.0843 |
2.7484 |
2.7484 |
4.5474 |
| 1.7545 |
1.7545 |
2.5556 |
2.5556 |
3.0842 |
3.7491 |
3.0842 |
3.7491 |
| H8 |
2.1717 |
2.8745 |
1.0829 |
3.4614 |
2.7517 |
3.9979 |
1.7545 |
| 1.7559 |
3.7569 |
3.1076 |
3.7450 |
4.3078 |
2.5435 |
3.7477 |
| H9 |
2.1717 |
2.8745 |
1.0829 |
2.7517 |
3.4614 |
3.9979 |
1.7545 |
1.7559 |
| 3.1076 |
3.7569 |
2.5435 |
3.7477 |
3.7450 |
4.3078 |
| H10 |
2.1555 |
3.7415 |
2.7615 |
1.0857 |
2.7483 |
3.9175 |
2.5556 |
3.7569 |
3.1076 |
| 2.5382 |
1.7581 |
1.7532 |
3.7433 |
3.0977 |
| H11 |
2.1555 |
3.7415 |
2.7615 |
2.7483 |
1.0857 |
3.9175 |
2.5556 |
3.1076 |
3.7569 |
2.5382 |
| 3.7433 |
3.0977 |
1.7581 |
1.7532 |
| H12 |
2.1677 |
2.9483 |
2.7451 |
1.0817 |
3.4607 |
3.2672 |
3.0842 |
3.7450 |
2.5435 |
1.7581 |
3.7433 |
| 1.7531 |
4.3030 |
3.7590 |
| H13 |
2.1702 |
2.9889 |
3.4617 |
1.0833 |
2.7616 |
2.6329 |
3.7491 |
4.3078 |
3.7477 |
1.7532 |
3.0977 |
1.7531 |
| 3.7590 |
2.5695 |
| H14 |
2.1677 |
2.9483 |
2.7451 |
3.4607 |
1.0817 |
3.2672 |
3.0842 |
2.5435 |
3.7450 |
3.7433 |
1.7581 |
4.3030 |
3.7590 |
| 1.7531 |
| H15 |
2.1702 |
2.9889 |
3.4617 |
2.7616 |
1.0833 |
2.6329 |
3.7491 |
3.7477 |
4.3078 |
3.0977 |
1.7532 |
3.7590 |
2.5695 |
1.7531 |
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Maximum atom distance is 4.5474Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.576 |
|
S2 |
C1 |
C4 |
110.082 |
|
S2 |
C1 |
C5 |
110.082 |
|
C3 |
C1 |
C4 |
110.258 |
|
C3 |
C1 |
C5 |
110.258 |
|
C4 |
C1 |
C5 |
110.478 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
98.330 |
|
C1 |
C3 |
H7 |
109.582 |
|
C1 |
C3 |
H8 |
111.291 |
|
C1 |
C3 |
H9 |
111.291 |
|
C1 |
C4 |
H10 |
109.923 |
|
C1 |
C4 |
H12 |
111.144 |
|
C1 |
C4 |
H13 |
111.249 |
|
C1 |
C5 |
H11 |
109.923 |
|
C1 |
C5 |
H14 |
111.144 |
|
C1 |
C5 |
H15 |
111.249 |
|
H7 |
C3 |
H8 |
108.113 |
|
H7 |
C3 |
H9 |
108.113 |
|
H8 |
C3 |
H9 |
108.342 |
|
H10 |
C4 |
H12 |
108.415 |
|
H10 |
C4 |
H13 |
107.856 |
|
H11 |
C5 |
H14 |
108.415 |
|
H11 |
C5 |
H15 |
107.856 |
|
H12 |
C4 |
H13 |
108.144 |
|
H14 |
C5 |
H15 |
108.144 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.