|
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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N
HF/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0357 |
1.4503 |
0.1642 |
|
-1.0529 |
1.4386 |
-0.1588 |
| H2 |
0.1554 |
2.0537 |
-0.0515 |
|
-0.1771 |
2.0520 |
0.0472 |
| H3 |
1.2067 |
1.4818 |
1.2427 |
|
-1.2340 |
1.4651 |
-1.2357 |
| H4 |
1.8900 |
1.9209 |
-0.3240 |
|
-1.9077 |
1.9013 |
0.3359 |
| S5 |
-1.9145 |
0.0666 |
-0.1301 |
|
1.9148 |
0.0877 |
0.1125 |
| H6 |
-2.7205 |
-0.8350 |
0.4430 |
|
2.7252 |
-0.8068 |
-0.4654 |
| C7 |
2.1545 |
-0.7980 |
-0.0665 |
|
-2.1450 |
-0.8210 |
0.0883 |
| H8 |
2.0696 |
-1.8139 |
-0.4547 |
|
-2.0456 |
-1.8349 |
0.4786 |
| H9 |
3.0077 |
-0.3247 |
-0.5534 |
|
-2.9989 |
-0.3556 |
0.5818 |
| H10 |
2.3741 |
-0.8623 |
1.0017 |
|
-2.3736 |
-0.8908 |
-0.9775 |
| C11 |
-0.3130 |
-0.7062 |
0.3415 |
|
0.3175 |
-0.7037 |
-0.3424 |
| H12 |
-0.3405 |
-1.7449 |
0.0228 |
|
0.3592 |
-1.7412 |
-0.0211 |
| H13 |
-0.2146 |
-0.6762 |
1.4252 |
|
0.2089 |
-0.6780 |
-1.4252 |
| C14 |
0.8744 |
0.0059 |
-0.3182 |
|
-0.8714 |
-0.0026 |
0.3261 |
| H15 |
0.6947 |
0.0219 |
-1.3959 |
|
-0.6822 |
0.0184 |
1.4021 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0889 |
1.0924 |
1.0906 |
3.2719 |
4.4056 |
2.5218 |
3.4796 |
2.7485 |
2.8001 |
2.5497 |
3.4819 |
2.7705 |
1.5313 |
2.1426 |
| H2 |
1.0889 |
| 1.7627 |
1.7609 |
2.8703 |
4.1060 |
3.4826 |
4.3342 |
3.7476 |
3.8124 |
2.8268 |
3.8315 |
3.1257 |
2.1866 |
2.4953 |
| H3 |
1.0924 |
1.7627 |
| 1.7647 |
3.6918 |
4.6293 |
2.7946 |
3.8062 |
3.1198 |
2.6297 |
2.8123 |
3.7807 |
2.5905 |
2.1737 |
3.0587 |
| H4 |
1.0906 |
1.7609 |
1.7647 |
| 4.2367 |
5.4258 |
2.7438 |
3.7414 |
2.5188 |
3.1205 |
3.4925 |
4.3050 |
3.7728 |
2.1676 |
2.4867 |
| S5 |
3.2719 |
2.8703 |
3.6918 |
4.2367 |
| 1.3382 |
4.1603 |
4.4176 |
4.9559 |
4.5316 |
1.8397 |
2.4047 |
2.4209 |
2.7958 |
2.9003 |
| H6 |
4.4056 |
4.1060 |
4.6293 |
5.4258 |
1.3382 |
| 4.9016 |
4.9708 |
5.8366 |
5.1252 |
2.4130 |
2.5824 |
2.6962 |
3.7695 |
3.9723 |
| C7 |
2.5218 |
3.4826 |
2.7946 |
2.7438 |
4.1603 |
4.9016 |
|
1.0909 |
1.0905 |
1.0924 |
2.5027 |
2.6701 |
2.8022 |
1.5324 |
2.1379 |
| H8 |
3.4796 |
4.3342 |
3.8062 |
3.7414 |
4.4176 |
4.9708 |
1.0909 |
| 1.7629 |
1.7661 |
2.7455 |
2.4579 |
3.1695 |
2.1816 |
2.4793 |
| H9 |
2.7485 |
3.7476 |
3.1198 |
2.5188 |
4.9559 |
5.8366 |
1.0905 |
1.7629 |
| 1.7632 |
3.4603 |
3.6824 |
3.7976 |
2.1716 |
2.4860 |
| H10 |
2.8001 |
3.8124 |
2.6297 |
3.1205 |
4.5316 |
5.1252 |
1.0924 |
1.7661 |
1.7632 |
| 2.7714 |
3.0176 |
2.6297 |
2.1783 |
3.0578 |
| C11 |
2.5497 |
2.8268 |
2.8123 |
3.4925 |
1.8397 |
2.4130 |
2.5027 |
2.7455 |
3.4603 |
2.7714 |
|
1.0869 |
1.0886 |
1.5337 |
2.1364 |
| H12 |
3.4819 |
3.8315 |
3.7807 |
4.3050 |
2.4047 |
2.5824 |
2.6701 |
2.4579 |
3.6824 |
3.0176 |
1.0869 |
| 1.7677 |
2.1582 |
2.4912 |
| H13 |
2.7705 |
3.1257 |
2.5905 |
3.7728 |
2.4209 |
2.6962 |
2.8022 |
3.1695 |
3.7976 |
2.6297 |
1.0886 |
1.7677 |
| 2.1658 |
3.0451 |
| C14 |
1.5313 |
2.1866 |
2.1737 |
2.1676 |
2.7958 |
3.7695 |
1.5324 |
2.1816 |
2.1716 |
2.1783 |
1.5337 |
2.1582 |
2.1658 |
|
1.0927 |
| H15 |
2.1426 |
2.4953 |
3.0587 |
2.4867 |
2.9003 |
3.9723 |
2.1379 |
2.4793 |
2.4860 |
3.0578 |
2.1364 |
2.4912 |
3.0451 |
1.0927 |
|
Maximum atom distance is 5.8366Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C7 |
110.796 |
|
C1 |
C14 |
C11 |
112.585 |
|
S5 |
C11 |
C14 |
111.631 |
|
C7 |
C14 |
C11 |
109.420 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
108.314 |
|
H2 |
C1 |
H3 |
107.826 |
|
H2 |
C1 |
H4 |
107.792 |
|
H2 |
C1 |
C14 |
112.027 |
|
H3 |
C1 |
H4 |
107.872 |
|
H3 |
C1 |
C14 |
110.774 |
|
H4 |
C1 |
C14 |
110.395 |
|
S5 |
C11 |
H12 |
107.716 |
|
S5 |
C11 |
H13 |
108.807 |
|
H6 |
S5 |
C11 |
97.556 |
|
C7 |
C14 |
H15 |
107.881 |
|
H8 |
C7 |
H9 |
107.829 |
|
H8 |
C7 |
H10 |
107.986 |
|
H8 |
C7 |
C14 |
111.417 |
|
H9 |
C7 |
H10 |
107.751 |
|
H9 |
C7 |
C14 |
110.644 |
|
H10 |
C7 |
C14 |
111.065 |
|
C11 |
C14 |
H15 |
107.682 |
|
H12 |
C11 |
H13 |
108.694 |
|
H12 |
C11 |
C14 |
109.706 |
|
H13 |
C11 |
C14 |
110.208 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.