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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
B2PLYP=FULL/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3493 |
-0.0102 |
0.0000 |
|
0.3494 |
0.0062 |
0.0000 |
S2 |
-1.4992 |
0.0945 |
0.0000 |
|
-1.5019 |
0.0242 |
0.0000 |
C3 |
0.8322 |
1.4384 |
0.0000 |
|
0.7639 |
1.4758 |
0.0000 |
C4 |
0.8322 |
-0.7309 |
1.2544 |
|
0.8655 |
-0.6912 |
1.2544 |
C5 |
0.8322 |
-0.7309 |
-1.2544 |
|
0.8655 |
-0.6912 |
-1.2544 |
H6 |
-1.7330 |
-1.2263 |
0.0000 |
|
-1.6737 |
-1.3061 |
0.0000 |
H7 |
1.9221 |
1.4576 |
0.0000 |
|
1.8518 |
1.5460 |
0.0000 |
H8 |
0.4821 |
1.9697 |
-0.8836 |
|
0.3894 |
1.9901 |
-0.8836 |
H9 |
0.4821 |
1.9697 |
0.8836 |
|
0.3894 |
1.9901 |
0.8836 |
H10 |
1.9234 |
-0.7568 |
1.2697 |
|
1.9567 |
-0.6660 |
1.2697 |
H11 |
1.9234 |
-0.7568 |
-1.2697 |
|
1.9567 |
-0.6660 |
-1.2697 |
H12 |
0.4848 |
-0.2252 |
2.1525 |
|
0.4948 |
-0.2023 |
2.1525 |
H13 |
0.4711 |
-1.7582 |
1.2802 |
|
0.5528 |
-1.7342 |
1.2802 |
H14 |
0.4848 |
-0.2252 |
-2.1525 |
|
0.4948 |
-0.2023 |
-2.1525 |
H15 |
0.4711 |
-1.7582 |
-1.2802 |
|
0.5528 |
-1.7342 |
-1.2802 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
| 1.8514 |
1.5270 |
1.5252 |
1.5252 |
2.4114 |
2.1513 |
2.1722 |
2.1722 |
2.1558 |
2.1558 |
2.1674 |
2.1700 |
2.1674 |
2.1700 |
S2 |
1.8514 |
| 2.6910 |
2.7731 |
2.7731 |
1.3413 |
3.6829 |
2.8675 |
2.8675 |
3.7485 |
3.7485 |
2.9447 |
2.9921 |
2.9447 |
2.9921 |
C3 |
1.5270 |
2.6910 |
| 2.5059 |
2.5059 |
3.6988 |
1.0901 |
1.0888 |
1.0888 |
2.7608 |
2.7608 |
2.7425 |
3.4623 |
2.7425 |
3.4623 |
C4 |
1.5252 |
2.7731 |
2.5059 |
| 2.5088 |
2.8981 |
2.7480 |
3.4622 |
2.7484 |
1.0917 |
2.7500 |
1.0877 |
1.0891 |
3.4617 |
2.7586 |
C5 |
1.5252 |
2.7731 |
2.5059 |
2.5088 |
| 2.8981 |
2.7480 |
2.7484 |
3.4622 |
2.7500 |
1.0917 |
3.4617 |
2.7586 |
1.0877 |
1.0891 |
H6 |
2.4114 |
1.3413 |
3.6988 |
2.8981 |
2.8981 |
| 4.5347 |
3.9877 |
3.9877 |
3.8990 |
3.8990 |
3.2487 |
2.6038 |
3.2487 |
2.6038 |
H7 |
2.1513 |
3.6829 |
1.0901 |
2.7480 |
2.7480 |
4.5347 |
| 1.7654 |
1.7654 |
2.5527 |
2.5527 |
3.0872 |
3.7531 |
3.0872 |
3.7531 |
H8 |
2.1722 |
2.8675 |
1.0888 |
3.4622 |
2.7484 |
3.9877 |
1.7654 |
| 1.7671 |
3.7614 |
3.1082 |
3.7464 |
4.3103 |
2.5353 |
3.7490 |
H9 |
2.1722 |
2.8675 |
1.0888 |
2.7484 |
3.4622 |
3.9877 |
1.7654 |
1.7671 |
| 3.1082 |
3.7614 |
2.5353 |
3.7490 |
3.7464 |
4.3103 |
H10 |
2.1558 |
3.7485 |
2.7608 |
1.0917 |
2.7500 |
3.8990 |
2.5527 |
3.7614 |
3.1082 |
| 2.5395 |
1.7697 |
1.7641 |
3.7502 |
3.1007 |
H11 |
2.1558 |
3.7485 |
2.7608 |
2.7500 |
1.0917 |
3.8990 |
2.5527 |
3.1082 |
3.7614 |
2.5395 |
| 3.7502 |
3.1007 |
1.7697 |
1.7641 |
H12 |
2.1674 |
2.9447 |
2.7425 |
1.0877 |
3.4617 |
3.2487 |
3.0872 |
3.7464 |
2.5353 |
1.7697 |
3.7502 |
| 1.7638 |
4.3050 |
3.7594 |
H13 |
2.1700 |
2.9921 |
3.4623 |
1.0891 |
2.7586 |
2.6038 |
3.7531 |
4.3103 |
3.7490 |
1.7641 |
3.1007 |
1.7638 |
| 3.7594 |
2.5604 |
H14 |
2.1674 |
2.9447 |
2.7425 |
3.4617 |
1.0877 |
3.2487 |
3.0872 |
2.5353 |
3.7464 |
3.7502 |
1.7697 |
4.3050 |
3.7594 |
| 1.7638 |
H15 |
2.1700 |
2.9921 |
3.4623 |
2.7586 |
1.0891 |
2.6038 |
3.7531 |
3.7490 |
4.3103 |
3.1007 |
1.7641 |
3.7594 |
2.5604 |
1.7638 |
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Maximum atom distance is 4.5347Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
C3 |
105.194 |
|
S2 |
C1 |
C4 |
110.048 |
S2 |
C1 |
C5 |
110.048 |
|
C3 |
C1 |
C4 |
110.378 |
C3 |
C1 |
C5 |
110.378 |
|
C4 |
C1 |
C5 |
110.665 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.801 |
|
C1 |
C3 |
H7 |
109.444 |
C1 |
C3 |
H8 |
111.177 |
|
C1 |
C3 |
H9 |
111.177 |
C1 |
C4 |
H10 |
109.830 |
|
C1 |
C4 |
H12 |
110.993 |
C1 |
C4 |
H13 |
111.113 |
|
C1 |
C5 |
H11 |
109.830 |
C1 |
C5 |
H14 |
110.993 |
|
C1 |
C5 |
H15 |
111.113 |
H7 |
C3 |
H8 |
108.234 |
|
H7 |
C3 |
H9 |
108.234 |
H8 |
C3 |
H9 |
108.481 |
|
H10 |
C4 |
H12 |
108.585 |
H10 |
C4 |
H13 |
107.982 |
|
H11 |
C5 |
H14 |
108.585 |
H11 |
C5 |
H15 |
107.982 |
|
H12 |
C4 |
H13 |
108.245 |
H14 |
C5 |
H15 |
108.245 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.