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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3448 |
-0.0080 |
0.0000 |
|
-0.3448 |
-0.0066 |
0.0000 |
| S2 |
-1.5004 |
0.0895 |
0.0000 |
|
1.5029 |
-0.0258 |
0.0000 |
| C3 |
0.8340 |
1.4433 |
0.0000 |
|
-0.7721 |
-1.4774 |
0.0000 |
| C4 |
0.8340 |
-0.7302 |
1.2574 |
|
-0.8641 |
0.6942 |
1.2574 |
| C5 |
0.8340 |
-0.7302 |
-1.2574 |
|
-0.8641 |
0.6942 |
-1.2574 |
| H6 |
-1.7549 |
-1.2184 |
0.0000 |
|
1.7017 |
1.2916 |
0.0000 |
| H7 |
1.9192 |
1.4657 |
0.0000 |
|
-1.8554 |
-1.5457 |
0.0000 |
| H8 |
0.4892 |
1.9778 |
-0.8779 |
|
-0.4050 |
-1.9967 |
-0.8779 |
| H9 |
0.4892 |
1.9778 |
0.8779 |
|
-0.4050 |
-1.9967 |
0.8779 |
| H10 |
1.9204 |
-0.7560 |
1.2753 |
|
-1.9507 |
0.6740 |
1.2753 |
| H11 |
1.9204 |
-0.7560 |
-1.2753 |
|
-1.9507 |
0.6740 |
-1.2753 |
| H12 |
0.4914 |
-0.2308 |
2.1552 |
|
-0.5008 |
0.2098 |
2.1552 |
| H13 |
0.4803 |
-1.7553 |
1.2895 |
|
-0.5542 |
1.7333 |
1.2895 |
| H14 |
0.4914 |
-0.2308 |
-2.1552 |
|
-0.5008 |
0.2098 |
-2.1552 |
| H15 |
0.4803 |
-1.7553 |
-1.2895 |
|
-0.5542 |
1.7333 |
-1.2895 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8478 |
1.5316 |
1.5303 |
1.5303 |
2.4236 |
2.1566 |
2.1760 |
2.1760 |
2.1606 |
2.1606 |
2.1716 |
2.1758 |
2.1716 |
2.1758 |
| S2 |
1.8478 |
| 2.6986 |
2.7752 |
2.7752 |
1.3324 |
3.6862 |
2.8801 |
2.8801 |
3.7474 |
3.7474 |
2.9521 |
2.9982 |
2.9521 |
2.9982 |
| C3 |
1.5316 |
2.6986 |
| 2.5110 |
2.5110 |
3.7131 |
1.0855 |
1.0841 |
1.0841 |
2.7647 |
2.7647 |
2.7504 |
3.4668 |
2.7504 |
3.4668 |
| C4 |
1.5303 |
2.7752 |
2.5110 |
| 2.5147 |
2.9192 |
2.7533 |
3.4657 |
2.7560 |
1.0869 |
2.7559 |
1.0829 |
1.0849 |
3.4658 |
2.7681 |
| C5 |
1.5303 |
2.7752 |
2.5110 |
2.5147 |
| 2.9192 |
2.7533 |
2.7560 |
3.4657 |
2.7559 |
1.0869 |
3.4658 |
2.7681 |
1.0829 |
1.0849 |
| H6 |
2.4236 |
1.3324 |
3.7131 |
2.9192 |
2.9192 |
| 4.5501 |
4.0028 |
4.0028 |
3.9176 |
3.9176 |
3.2659 |
2.6358 |
3.2659 |
2.6358 |
| H7 |
2.1566 |
3.6862 |
1.0855 |
2.7533 |
2.7533 |
4.5501 |
| 1.7544 |
1.7544 |
2.5617 |
2.5617 |
3.0922 |
3.7560 |
3.0922 |
3.7560 |
| H8 |
2.1760 |
2.8801 |
1.0841 |
3.4657 |
2.7560 |
4.0028 |
1.7544 |
| 1.7558 |
3.7627 |
3.1112 |
3.7520 |
4.3166 |
2.5513 |
3.7557 |
| H9 |
2.1760 |
2.8801 |
1.0841 |
2.7560 |
3.4657 |
4.0028 |
1.7544 |
1.7558 |
| 3.1112 |
3.7627 |
2.5513 |
3.7557 |
3.7520 |
4.3166 |
| H10 |
2.1606 |
3.7474 |
2.7647 |
1.0869 |
2.7559 |
3.9176 |
2.5617 |
3.7627 |
3.1112 |
| 2.5505 |
1.7584 |
1.7528 |
3.7531 |
3.1065 |
| H11 |
2.1606 |
3.7474 |
2.7647 |
2.7559 |
1.0869 |
3.9176 |
2.5617 |
3.1112 |
3.7627 |
2.5505 |
| 3.7531 |
3.1065 |
1.7584 |
1.7528 |
| H12 |
2.1716 |
2.9521 |
2.7504 |
1.0829 |
3.4658 |
3.2659 |
3.0922 |
3.7520 |
2.5513 |
1.7584 |
3.7531 |
| 1.7531 |
4.3104 |
3.7669 |
| H13 |
2.1758 |
2.9982 |
3.4668 |
1.0849 |
2.7681 |
2.6358 |
3.7560 |
4.3166 |
3.7557 |
1.7528 |
3.1065 |
1.7531 |
| 3.7669 |
2.5790 |
| H14 |
2.1716 |
2.9521 |
2.7504 |
3.4658 |
1.0829 |
3.2659 |
3.0922 |
2.5513 |
3.7520 |
3.7531 |
1.7584 |
4.3104 |
3.7669 |
| 1.7531 |
| H15 |
2.1758 |
2.9982 |
3.4668 |
2.7681 |
1.0849 |
2.6358 |
3.7560 |
3.7557 |
4.3166 |
3.1065 |
1.7528 |
3.7669 |
2.5790 |
1.7531 |
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Maximum atom distance is 4.5501Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.603 |
|
S2 |
C1 |
C4 |
110.128 |
|
S2 |
C1 |
C5 |
110.128 |
|
C3 |
C1 |
C4 |
110.187 |
|
C3 |
C1 |
C5 |
110.187 |
|
C4 |
C1 |
C5 |
110.501 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
97.988 |
|
C1 |
C3 |
H7 |
109.807 |
|
C1 |
C3 |
H8 |
111.444 |
|
C1 |
C3 |
H9 |
111.444 |
|
C1 |
C4 |
H10 |
110.139 |
|
C1 |
C4 |
H12 |
111.254 |
|
C1 |
C4 |
H13 |
111.472 |
|
C1 |
C5 |
H11 |
110.139 |
|
C1 |
C5 |
H14 |
111.254 |
|
C1 |
C5 |
H15 |
111.472 |
|
H7 |
C3 |
H8 |
107.926 |
|
H7 |
C3 |
H9 |
107.926 |
|
H8 |
C3 |
H9 |
108.160 |
|
H10 |
C4 |
H12 |
108.269 |
|
H10 |
C4 |
H13 |
107.631 |
|
H11 |
C5 |
H14 |
108.269 |
|
H11 |
C5 |
H15 |
107.631 |
|
H12 |
C4 |
H13 |
107.940 |
|
H14 |
C5 |
H15 |
107.940 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.