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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3623 |
-0.0111 |
0.0000 |
|
0.3625 |
0.0061 |
0.0000 |
| S2 |
-1.5255 |
0.0963 |
0.0000 |
|
-1.5283 |
0.0242 |
0.0000 |
| C3 |
0.8451 |
1.4589 |
0.0000 |
|
0.7753 |
1.4971 |
0.0000 |
| C4 |
0.8451 |
-0.7415 |
1.2724 |
|
0.8792 |
-0.7008 |
1.2724 |
| C5 |
0.8451 |
-0.7415 |
-1.2724 |
|
0.8792 |
-0.7008 |
-1.2724 |
| H6 |
-1.7606 |
-1.2414 |
0.0000 |
|
-1.7001 |
-1.3231 |
0.0000 |
| H7 |
1.9473 |
1.4863 |
0.0000 |
|
1.8749 |
1.5766 |
0.0000 |
| H8 |
0.4924 |
1.9982 |
-0.8923 |
|
0.3975 |
2.0192 |
-0.8923 |
| H9 |
0.4924 |
1.9982 |
0.8923 |
|
0.3975 |
2.0192 |
0.8923 |
| H10 |
1.9489 |
-0.7699 |
1.2961 |
|
1.9830 |
-0.6770 |
1.2961 |
| H11 |
1.9489 |
-0.7699 |
-1.2961 |
|
1.9830 |
-0.6770 |
-1.2961 |
| H12 |
0.4925 |
-0.2338 |
2.1816 |
|
0.5030 |
-0.2103 |
2.1816 |
| H13 |
0.4840 |
-1.7814 |
1.2998 |
|
0.5675 |
-1.7566 |
1.2998 |
| H14 |
0.4925 |
-0.2338 |
-2.1816 |
|
0.5030 |
-0.2103 |
-2.1816 |
| H15 |
0.4840 |
-1.7814 |
-1.2998 |
|
0.5675 |
-1.7566 |
-1.2998 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8909 |
1.5472 |
1.5445 |
1.5445 |
2.4537 |
2.1804 |
2.2023 |
2.2023 |
2.1846 |
2.1846 |
2.1968 |
2.1997 |
2.1968 |
2.1997 |
| S2 |
1.8909 |
| 2.7343 |
2.8179 |
2.8179 |
1.3581 |
3.7406 |
2.9129 |
2.9129 |
3.8080 |
3.8080 |
2.9901 |
3.0419 |
2.9901 |
3.0419 |
| C3 |
1.5472 |
2.7343 |
| 2.5418 |
2.5418 |
3.7525 |
1.1025 |
1.1007 |
1.1007 |
2.8045 |
2.8045 |
2.7837 |
3.5099 |
2.7837 |
3.5099 |
| C4 |
1.5445 |
2.8179 |
2.5418 |
| 2.5448 |
2.9426 |
2.7923 |
3.5094 |
2.7883 |
1.1044 |
2.7957 |
1.0994 |
1.1012 |
3.5089 |
2.7979 |
| C5 |
1.5445 |
2.8179 |
2.5418 |
2.5448 |
| 2.9426 |
2.7923 |
2.7883 |
3.5094 |
2.7957 |
1.1044 |
3.5089 |
2.7979 |
1.0994 |
1.1012 |
| H6 |
2.4537 |
1.3581 |
3.7525 |
2.9426 |
2.9426 |
| 4.6031 |
4.0456 |
4.0456 |
3.9576 |
3.9576 |
3.2941 |
2.6494 |
3.2941 |
2.6494 |
| H7 |
2.1804 |
3.7406 |
1.1025 |
2.7923 |
2.7923 |
4.6031 |
| 1.7818 |
1.7818 |
2.6020 |
2.6020 |
3.1360 |
3.8090 |
3.1360 |
3.8090 |
| H8 |
2.2023 |
2.9129 |
1.1007 |
3.5094 |
2.7883 |
4.0456 |
1.7818 |
| 1.7846 |
3.8174 |
3.1538 |
3.7988 |
4.3693 |
2.5776 |
3.8015 |
| H9 |
2.2023 |
2.9129 |
1.1007 |
2.7883 |
3.5094 |
4.0456 |
1.7818 |
1.7846 |
| 3.1538 |
3.8174 |
2.5776 |
3.8015 |
3.7988 |
4.3693 |
| H10 |
2.1846 |
3.8080 |
2.8045 |
1.1044 |
2.7957 |
3.9576 |
2.6020 |
3.8174 |
3.1538 |
| 2.5922 |
1.7868 |
1.7802 |
3.8082 |
3.1477 |
| H11 |
2.1846 |
3.8080 |
2.8045 |
2.7957 |
1.1044 |
3.9576 |
2.6020 |
3.1538 |
3.8174 |
2.5922 |
| 3.8082 |
3.1477 |
1.7868 |
1.7802 |
| H12 |
2.1968 |
2.9901 |
2.7837 |
1.0994 |
3.5089 |
3.2941 |
3.1360 |
3.7988 |
2.5776 |
1.7868 |
3.8082 |
| 1.7812 |
4.3632 |
3.8099 |
| H13 |
2.1997 |
3.0419 |
3.5099 |
1.1012 |
2.7979 |
2.6494 |
3.8090 |
4.3693 |
3.8015 |
1.7802 |
3.1477 |
1.7812 |
| 3.8099 |
2.5997 |
| H14 |
2.1968 |
2.9901 |
2.7837 |
3.5089 |
1.0994 |
3.2941 |
3.1360 |
2.5776 |
3.7988 |
3.8082 |
1.7868 |
4.3632 |
3.8099 |
| 1.7812 |
| H15 |
2.1997 |
3.0419 |
3.5099 |
2.7979 |
1.1012 |
2.6494 |
3.8090 |
3.8015 |
4.3693 |
3.1477 |
1.7802 |
3.8099 |
2.5997 |
1.7812 |
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Maximum atom distance is 4.6031Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
104.928 |
|
S2 |
C1 |
C4 |
109.809 |
|
S2 |
C1 |
C5 |
109.809 |
|
C3 |
C1 |
C4 |
110.597 |
|
C3 |
C1 |
C5 |
110.597 |
|
C4 |
C1 |
C5 |
110.934 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.717 |
|
C1 |
C3 |
H7 |
109.607 |
|
C1 |
C3 |
H8 |
111.439 |
|
C1 |
C3 |
H9 |
111.439 |
|
C1 |
C4 |
H10 |
110.011 |
|
C1 |
C4 |
H12 |
111.263 |
|
C1 |
C4 |
H13 |
111.386 |
|
C1 |
C5 |
H11 |
110.011 |
|
C1 |
C5 |
H14 |
111.263 |
|
C1 |
C5 |
H15 |
111.386 |
|
H7 |
C3 |
H8 |
107.950 |
|
H7 |
C3 |
H9 |
107.950 |
|
H8 |
C3 |
H9 |
108.327 |
|
H10 |
C4 |
H12 |
108.342 |
|
H10 |
C4 |
H13 |
107.635 |
|
H11 |
C5 |
H14 |
108.342 |
|
H11 |
C5 |
H15 |
107.635 |
|
H12 |
C4 |
H13 |
108.075 |
|
H14 |
C5 |
H15 |
108.075 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.