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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
LSDA/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3480 |
-0.0121 |
0.0000 |
|
0.3481 |
0.0058 |
0.0000 |
S2 |
-1.4847 |
0.0983 |
0.0000 |
|
-1.4878 |
0.0220 |
0.0000 |
C3 |
0.8221 |
1.4228 |
0.0000 |
|
0.7480 |
1.4631 |
0.0000 |
C4 |
0.8221 |
-0.7245 |
1.2431 |
|
0.8581 |
-0.6813 |
1.2431 |
C5 |
0.8221 |
-0.7245 |
-1.2431 |
|
0.8581 |
-0.6813 |
-1.2431 |
H6 |
-1.6990 |
-1.2494 |
0.0000 |
|
-1.6327 |
-1.3349 |
0.0000 |
H7 |
1.9249 |
1.4499 |
0.0000 |
|
1.8480 |
1.5467 |
0.0000 |
H8 |
0.4688 |
1.9628 |
-0.8933 |
|
0.3676 |
1.9842 |
-0.8933 |
H9 |
0.4688 |
1.9628 |
0.8933 |
|
0.3676 |
1.9842 |
0.8933 |
H10 |
1.9264 |
-0.7503 |
1.2702 |
|
1.9623 |
-0.6505 |
1.2702 |
H11 |
1.9264 |
-0.7503 |
-1.2702 |
|
1.9623 |
-0.6505 |
-1.2702 |
H12 |
0.4634 |
-0.2175 |
2.1519 |
|
0.4739 |
-0.1935 |
2.1519 |
H13 |
0.4634 |
-1.7667 |
1.2714 |
|
0.5534 |
-1.7406 |
1.2714 |
H14 |
0.4634 |
-0.2175 |
-2.1519 |
|
0.4739 |
-0.1935 |
-2.1519 |
H15 |
0.4634 |
-1.7667 |
-1.2714 |
|
0.5534 |
-1.7406 |
-1.2714 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8360 |
1.5112 |
1.5091 |
1.5091 |
2.3918 |
2.1503 |
2.1709 |
2.1709 |
2.1563 |
2.1563 |
2.1647 |
2.1699 |
2.1647 |
2.1699 |
S2 |
1.8360 |
| 2.6600 |
2.7465 |
2.7465 |
1.3646 |
3.6677 |
2.8444 |
2.8444 |
3.7375 |
3.7375 |
2.9198 |
2.9816 |
2.9198 |
2.9816 |
C3 |
1.5112 |
2.6600 |
| 2.4811 |
2.4811 |
3.6737 |
1.1031 |
1.1020 |
1.1020 |
2.7487 |
2.7487 |
2.7294 |
3.4522 |
2.7294 |
3.4522 |
C4 |
1.5091 |
2.7465 |
2.4811 |
| 2.4861 |
2.8594 |
2.7366 |
3.4511 |
2.7328 |
1.1049 |
2.7453 |
1.1007 |
1.1026 |
3.4512 |
2.7455 |
C5 |
1.5091 |
2.7465 |
2.4811 |
2.4861 |
| 2.8594 |
2.7366 |
2.7328 |
3.4511 |
2.7453 |
1.1049 |
3.4512 |
2.7455 |
1.1007 |
1.1026 |
H6 |
2.3918 |
1.3646 |
3.6737 |
2.8594 |
2.8594 |
| 4.5186 |
3.9769 |
3.9769 |
3.8737 |
3.8737 |
3.2204 |
2.5613 |
3.2204 |
2.5613 |
H7 |
2.1503 |
3.6677 |
1.1031 |
2.7366 |
2.7366 |
4.5186 |
| 1.7835 |
1.7835 |
2.5405 |
2.5405 |
3.0898 |
3.7548 |
3.0898 |
3.7548 |
H8 |
2.1709 |
2.8444 |
1.1020 |
3.4511 |
2.7328 |
3.9769 |
1.7835 |
| 1.7866 |
3.7638 |
3.1028 |
3.7452 |
4.3122 |
2.5175 |
3.7486 |
H9 |
2.1709 |
2.8444 |
1.1020 |
2.7328 |
3.4511 |
3.9769 |
1.7835 |
1.7866 |
| 3.1028 |
3.7638 |
2.5175 |
3.7486 |
3.7452 |
4.3122 |
H10 |
2.1563 |
3.7375 |
2.7487 |
1.1049 |
2.7453 |
3.8737 |
2.5405 |
3.7638 |
3.1028 |
| 2.5404 |
1.7893 |
1.7814 |
3.7596 |
3.1037 |
H11 |
2.1563 |
3.7375 |
2.7487 |
2.7453 |
1.1049 |
3.8737 |
2.5405 |
3.1028 |
3.7638 |
2.5404 |
| 3.7596 |
3.1037 |
1.7893 |
1.7814 |
H12 |
2.1647 |
2.9198 |
2.7294 |
1.1007 |
3.4512 |
3.2204 |
3.0898 |
3.7452 |
2.5175 |
1.7893 |
3.7596 |
| 1.7819 |
4.3037 |
3.7575 |
H13 |
2.1699 |
2.9816 |
3.4522 |
1.1026 |
2.7455 |
2.5613 |
3.7548 |
4.3122 |
3.7486 |
1.7814 |
3.1037 |
1.7819 |
| 3.7575 |
2.5428 |
H14 |
2.1647 |
2.9198 |
2.7294 |
3.4512 |
1.1007 |
3.2204 |
3.0898 |
2.5175 |
3.7452 |
3.7596 |
1.7893 |
4.3037 |
3.7575 |
| 1.7819 |
H15 |
2.1699 |
2.9816 |
3.4522 |
2.7455 |
1.1026 |
2.5613 |
3.7548 |
3.7486 |
4.3122 |
3.1037 |
1.7814 |
3.7575 |
2.5428 |
1.7819 |
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Maximum atom distance is 4.5186Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
104.839 |
|
S2 |
C1 |
C4 |
109.997 |
S2 |
C1 |
C5 |
109.997 |
|
C3 |
C1 |
C4 |
110.465 |
C3 |
C1 |
C5 |
110.465 |
|
C4 |
C1 |
C5 |
110.913 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
95.588 |
|
C1 |
C3 |
H7 |
109.694 |
C1 |
C3 |
H8 |
111.390 |
|
C1 |
C3 |
H9 |
111.390 |
C1 |
C4 |
H10 |
110.198 |
|
C1 |
C4 |
H12 |
111.118 |
C1 |
C4 |
H13 |
111.420 |
|
C1 |
C5 |
H11 |
110.198 |
C1 |
C5 |
H14 |
111.118 |
|
C1 |
C5 |
H15 |
111.420 |
H7 |
C3 |
H8 |
107.962 |
|
H7 |
C3 |
H9 |
107.962 |
H8 |
C3 |
H9 |
108.316 |
|
H10 |
C4 |
H12 |
108.433 |
H10 |
C4 |
H13 |
107.598 |
|
H11 |
C5 |
H14 |
108.433 |
H11 |
C5 |
H15 |
107.598 |
|
H12 |
C4 |
H13 |
107.945 |
H14 |
C5 |
H15 |
107.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.