|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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 |
0.3457 |
-0.0072 |
0.0000 |
|
-0.3458 |
-0.0033 |
0.0000 |
| S2 |
-1.5015 |
0.0884 |
0.0000 |
|
1.5035 |
-0.0426 |
0.0000 |
| C3 |
0.8346 |
1.4450 |
0.0000 |
|
-0.7902 |
-1.4698 |
0.0000 |
| C4 |
0.8346 |
-0.7303 |
1.2579 |
|
-0.8565 |
0.7045 |
1.2579 |
| C5 |
0.8346 |
-0.7303 |
-1.2579 |
|
-0.8565 |
0.7045 |
-1.2579 |
| H6 |
-1.7558 |
-1.2187 |
0.0000 |
|
1.7178 |
1.2717 |
0.0000 |
| H7 |
1.9210 |
1.4635 |
0.0000 |
|
-1.8755 |
-1.5214 |
0.0000 |
| H8 |
0.4883 |
1.9776 |
-0.8797 |
|
-0.4278 |
-1.9915 |
-0.8797 |
| H9 |
0.4883 |
1.9776 |
0.8797 |
|
-0.4278 |
-1.9915 |
0.8797 |
| H10 |
1.9221 |
-0.7555 |
1.2719 |
|
-1.9442 |
0.6965 |
1.2719 |
| H11 |
1.9221 |
-0.7555 |
-1.2719 |
|
-1.9442 |
0.6965 |
-1.2719 |
| H12 |
0.4919 |
-0.2283 |
2.1553 |
|
-0.4986 |
0.2132 |
2.1553 |
| H13 |
0.4781 |
-1.7554 |
1.2874 |
|
-0.5314 |
1.7400 |
1.2874 |
| H14 |
0.4919 |
-0.2283 |
-2.1553 |
|
-0.4986 |
0.2132 |
-2.1553 |
| H15 |
0.4781 |
-1.7554 |
-1.2874 |
|
-0.5314 |
1.7400 |
-1.2874 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8497 |
1.5324 |
1.5311 |
1.5311 |
2.4257 |
2.1551 |
2.1757 |
2.1757 |
2.1593 |
2.1593 |
2.1715 |
2.1751 |
2.1715 |
2.1751 |
| S2 |
1.8497 |
| 2.7014 |
2.7767 |
2.7767 |
1.3316 |
3.6884 |
2.8813 |
2.8813 |
3.7484 |
3.7484 |
2.9528 |
2.9960 |
2.9528 |
2.9960 |
| C3 |
1.5324 |
2.7014 |
| 2.5128 |
2.5128 |
3.7156 |
1.0865 |
1.0851 |
1.0851 |
2.7645 |
2.7645 |
2.7501 |
3.4680 |
2.7501 |
3.4680 |
| C4 |
1.5311 |
2.7767 |
2.5128 |
| 2.5158 |
2.9208 |
2.7523 |
3.4672 |
2.7560 |
1.0878 |
2.7537 |
1.0839 |
1.0857 |
3.4669 |
2.7670 |
| C5 |
1.5311 |
2.7767 |
2.5128 |
2.5158 |
| 2.9208 |
2.7523 |
2.7560 |
3.4672 |
2.7537 |
1.0878 |
3.4669 |
2.7670 |
1.0839 |
1.0857 |
| H6 |
2.4257 |
1.3316 |
3.7156 |
2.9208 |
2.9208 |
| 4.5512 |
4.0032 |
4.0032 |
3.9191 |
3.9191 |
3.2678 |
2.6336 |
3.2678 |
2.6336 |
| H7 |
2.1551 |
3.6884 |
1.0865 |
2.7523 |
2.7523 |
4.5512 |
| 1.7580 |
1.7580 |
2.5576 |
2.5576 |
3.0903 |
3.7550 |
3.0903 |
3.7550 |
| H8 |
2.1757 |
2.8813 |
1.0851 |
3.4672 |
2.7560 |
4.0032 |
1.7580 |
| 1.7593 |
3.7622 |
3.1111 |
3.7519 |
4.3164 |
2.5481 |
3.7551 |
| H9 |
2.1757 |
2.8813 |
1.0851 |
2.7560 |
3.4672 |
4.0032 |
1.7580 |
1.7593 |
| 3.1111 |
3.7622 |
2.5481 |
3.7551 |
3.7519 |
4.3164 |
| H10 |
2.1593 |
3.7484 |
2.7645 |
1.0878 |
2.7537 |
3.9191 |
2.5576 |
3.7622 |
3.1111 |
| 2.5437 |
1.7618 |
1.7564 |
3.7509 |
3.1040 |
| H11 |
2.1593 |
3.7484 |
2.7645 |
2.7537 |
1.0878 |
3.9191 |
2.5576 |
3.1111 |
3.7622 |
2.5437 |
| 3.7509 |
3.1040 |
1.7618 |
1.7564 |
| H12 |
2.1715 |
2.9528 |
2.7501 |
1.0839 |
3.4669 |
3.2678 |
3.0903 |
3.7519 |
2.5481 |
1.7618 |
3.7509 |
| 1.7565 |
4.3106 |
3.7663 |
| H13 |
2.1751 |
2.9960 |
3.4680 |
1.0857 |
2.7670 |
2.6336 |
3.7550 |
4.3164 |
3.7551 |
1.7564 |
3.1040 |
1.7565 |
| 3.7663 |
2.5749 |
| H14 |
2.1715 |
2.9528 |
2.7501 |
3.4669 |
1.0839 |
3.2678 |
3.0903 |
2.5481 |
3.7519 |
3.7509 |
1.7618 |
4.3106 |
3.7663 |
| 1.7565 |
| H15 |
2.1751 |
2.9960 |
3.4680 |
2.7670 |
1.0857 |
2.6336 |
3.7550 |
3.7551 |
4.3164 |
3.1040 |
1.7564 |
3.7663 |
2.5749 |
1.7565 |
|
Maximum atom distance is 4.5512Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.642 |
|
S2 |
C1 |
C4 |
110.081 |
|
S2 |
C1 |
C5 |
110.081 |
|
C3 |
C1 |
C4 |
110.224 |
|
C3 |
C1 |
C5 |
110.224 |
|
C4 |
C1 |
C5 |
110.485 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
98.046 |
|
C1 |
C3 |
H7 |
109.581 |
|
C1 |
C3 |
H8 |
111.302 |
|
C1 |
C3 |
H9 |
111.302 |
|
C1 |
C4 |
H10 |
109.920 |
|
C1 |
C4 |
H12 |
111.130 |
|
C1 |
C4 |
H13 |
111.308 |
|
C1 |
C5 |
H11 |
109.920 |
|
C1 |
C5 |
H14 |
111.130 |
|
C1 |
C5 |
H15 |
111.308 |
|
H7 |
C3 |
H8 |
108.109 |
|
H7 |
C3 |
H9 |
108.109 |
|
H8 |
C3 |
H9 |
108.329 |
|
H10 |
C4 |
H12 |
108.433 |
|
H10 |
C4 |
H13 |
107.822 |
|
H11 |
C5 |
H14 |
108.433 |
|
H11 |
C5 |
H15 |
107.822 |
|
H12 |
C4 |
H13 |
108.116 |
|
H14 |
C5 |
H15 |
108.116 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.