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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
PBE1PBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3480 |
-0.0112 |
0.0000 |
|
0.3481 |
0.0058 |
0.0000 |
S2 |
-1.4925 |
0.0960 |
0.0000 |
|
-1.4954 |
0.0229 |
0.0000 |
C3 |
0.8284 |
1.4352 |
0.0000 |
|
0.7572 |
1.4740 |
0.0000 |
C4 |
0.8284 |
-0.7302 |
1.2526 |
|
0.8631 |
-0.6888 |
1.2526 |
C5 |
0.8284 |
-0.7302 |
-1.2526 |
|
0.8631 |
-0.6888 |
-1.2526 |
H6 |
-1.7307 |
-1.2281 |
0.0000 |
|
-1.6686 |
-1.3112 |
0.0000 |
H7 |
1.9211 |
1.4579 |
0.0000 |
|
1.8475 |
1.5501 |
0.0000 |
H8 |
0.4774 |
1.9688 |
-0.8853 |
|
0.3806 |
1.9898 |
-0.8853 |
H9 |
0.4774 |
1.9688 |
0.8853 |
|
0.3806 |
1.9898 |
0.8853 |
H10 |
1.9225 |
-0.7551 |
1.2737 |
|
1.9571 |
-0.6602 |
1.2737 |
H11 |
1.9225 |
-0.7551 |
-1.2737 |
|
1.9571 |
-0.6602 |
-1.2737 |
H12 |
0.4761 |
-0.2259 |
2.1530 |
|
0.4866 |
-0.2024 |
2.1530 |
H13 |
0.4697 |
-1.7613 |
1.2781 |
|
0.5553 |
-1.7362 |
1.2781 |
H14 |
0.4761 |
-0.2259 |
-2.1530 |
|
0.4866 |
-0.2024 |
-2.1530 |
H15 |
0.4697 |
-1.7613 |
-1.2781 |
|
0.5553 |
-1.7362 |
-1.2781 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8436 |
1.5242 |
1.5221 |
1.5221 |
2.4086 |
2.1524 |
2.1728 |
2.1728 |
2.1575 |
2.1575 |
2.1674 |
2.1705 |
2.1674 |
2.1705 |
S2 |
1.8436 |
| 2.6796 |
2.7637 |
2.7637 |
1.3453 |
3.6753 |
2.8587 |
2.8587 |
3.7429 |
3.7429 |
2.9350 |
2.9889 |
2.9350 |
2.9889 |
C3 |
1.5242 |
2.6796 |
| 2.5016 |
2.5016 |
3.6935 |
1.0929 |
1.0916 |
1.0916 |
2.7599 |
2.7599 |
2.7420 |
3.4612 |
2.7420 |
3.4612 |
C4 |
1.5221 |
2.7637 |
2.5016 |
| 2.5051 |
2.8924 |
2.7478 |
3.4610 |
2.7464 |
1.0946 |
2.7531 |
1.0905 |
1.0920 |
3.4606 |
2.7561 |
C5 |
1.5221 |
2.7637 |
2.5016 |
2.5051 |
| 2.8924 |
2.7478 |
2.7464 |
3.4610 |
2.7531 |
1.0946 |
3.4606 |
2.7561 |
1.0905 |
1.0920 |
H6 |
2.4086 |
1.3453 |
3.6935 |
2.8924 |
2.8924 |
| 4.5332 |
3.9849 |
3.9849 |
3.8977 |
3.8977 |
3.2419 |
2.6000 |
3.2419 |
2.6000 |
H7 |
2.1524 |
3.6753 |
1.0929 |
2.7478 |
2.7478 |
4.5332 |
| 1.7689 |
1.7689 |
2.5533 |
2.5533 |
3.0917 |
3.7554 |
3.0917 |
3.7554 |
H8 |
2.1728 |
2.8587 |
1.0916 |
3.4610 |
2.7464 |
3.9849 |
1.7689 |
| 1.7706 |
3.7642 |
3.1079 |
3.7480 |
4.3121 |
2.5345 |
3.7507 |
H9 |
2.1728 |
2.8587 |
1.0916 |
2.7464 |
3.4610 |
3.9849 |
1.7689 |
1.7706 |
| 3.1079 |
3.7642 |
2.5345 |
3.7507 |
3.7480 |
4.3121 |
H10 |
2.1575 |
3.7429 |
2.7599 |
1.0946 |
2.7531 |
3.8977 |
2.5533 |
3.7642 |
3.1079 |
| 2.5474 |
1.7735 |
1.7672 |
3.7569 |
3.1040 |
H11 |
2.1575 |
3.7429 |
2.7599 |
2.7531 |
1.0946 |
3.8977 |
2.5533 |
3.1079 |
3.7642 |
2.5474 |
| 3.7569 |
3.1040 |
1.7735 |
1.7672 |
H12 |
2.1674 |
2.9350 |
2.7420 |
1.0905 |
3.4606 |
3.2419 |
3.0917 |
3.7480 |
2.5345 |
1.7735 |
3.7569 |
| 1.7671 |
4.3059 |
3.7589 |
H13 |
2.1705 |
2.9889 |
3.4612 |
1.0920 |
2.7561 |
2.6000 |
3.7554 |
4.3121 |
3.7507 |
1.7672 |
3.1040 |
1.7671 |
| 3.7589 |
2.5562 |
H14 |
2.1674 |
2.9350 |
2.7420 |
3.4606 |
1.0905 |
3.2419 |
3.0917 |
2.5345 |
3.7480 |
3.7569 |
1.7735 |
4.3059 |
3.7589 |
| 1.7671 |
H15 |
2.1705 |
2.9889 |
3.4612 |
2.7561 |
1.0920 |
2.6000 |
3.7554 |
3.7507 |
4.3121 |
3.1040 |
1.7672 |
3.7589 |
2.5562 |
1.7671 |
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Maximum atom distance is 4.5332Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.039 |
|
S2 |
C1 |
C4 |
110.034 |
S2 |
C1 |
C5 |
110.034 |
|
C3 |
C1 |
C4 |
110.414 |
C3 |
C1 |
C5 |
110.414 |
|
C4 |
C1 |
C5 |
110.762 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.864 |
|
C1 |
C3 |
H7 |
109.560 |
C1 |
C3 |
H8 |
111.257 |
|
C1 |
C3 |
H9 |
111.257 |
C1 |
C4 |
H10 |
110.006 |
|
C1 |
C4 |
H12 |
111.045 |
C1 |
C4 |
H13 |
111.199 |
|
C1 |
C5 |
H11 |
110.006 |
C1 |
C5 |
H14 |
111.045 |
|
C1 |
C5 |
H15 |
111.199 |
H7 |
C3 |
H8 |
108.139 |
|
H7 |
C3 |
H9 |
108.139 |
H8 |
C3 |
H9 |
108.384 |
|
H10 |
C4 |
H12 |
108.511 |
H10 |
C4 |
H13 |
107.841 |
|
H11 |
C5 |
H14 |
108.511 |
H11 |
C5 |
H15 |
107.841 |
|
H12 |
C4 |
H13 |
108.134 |
H14 |
C5 |
H15 |
108.134 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.