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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3513 |
-0.0113 |
0.0000 |
|
0.3514 |
0.0055 |
0.0000 |
| S2 |
-1.5013 |
0.0956 |
0.0000 |
|
-1.5042 |
0.0238 |
0.0000 |
| C3 |
0.8325 |
1.4403 |
0.0000 |
|
0.7627 |
1.4784 |
0.0000 |
| C4 |
0.8325 |
-0.7320 |
1.2578 |
|
0.8665 |
-0.6914 |
1.2578 |
| C5 |
0.8325 |
-0.7320 |
-1.2578 |
|
0.8665 |
-0.6914 |
-1.2578 |
| H6 |
-1.7326 |
-1.2365 |
0.0000 |
|
-1.6716 |
-1.3178 |
0.0000 |
| H7 |
1.9269 |
1.4678 |
0.0000 |
|
1.8546 |
1.5582 |
0.0000 |
| H8 |
0.4828 |
1.9775 |
-0.8857 |
|
0.3877 |
1.9983 |
-0.8857 |
| H9 |
0.4828 |
1.9775 |
0.8857 |
|
0.3877 |
1.9983 |
0.8857 |
| H10 |
1.9282 |
-0.7579 |
1.2842 |
|
1.9622 |
-0.6649 |
1.2842 |
| H11 |
1.9282 |
-0.7579 |
-1.2842 |
|
1.9622 |
-0.6649 |
-1.2842 |
| H12 |
0.4794 |
-0.2290 |
2.1607 |
|
0.4898 |
-0.2058 |
2.1607 |
| H13 |
0.4770 |
-1.7663 |
1.2877 |
|
0.5609 |
-1.7414 |
1.2877 |
| H14 |
0.4794 |
-0.2290 |
-2.1607 |
|
0.4898 |
-0.2058 |
-2.1607 |
| H15 |
0.4770 |
-1.7663 |
-1.2877 |
|
0.5609 |
-1.7414 |
-1.2877 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8557 |
1.5292 |
1.5274 |
1.5274 |
2.4174 |
2.1611 |
2.1811 |
2.1811 |
2.1664 |
2.1664 |
2.1754 |
2.1804 |
2.1754 |
2.1804 |
| S2 |
1.8557 |
| 2.6935 |
2.7774 |
2.7774 |
1.3520 |
3.6926 |
2.8745 |
2.8745 |
3.7602 |
3.7602 |
2.9491 |
3.0065 |
2.9491 |
3.0065 |
| C3 |
1.5292 |
2.6935 |
| 2.5101 |
2.5101 |
3.7074 |
1.0947 |
1.0934 |
1.0934 |
2.7716 |
2.7716 |
2.7531 |
3.4737 |
2.7531 |
3.4737 |
| C4 |
1.5274 |
2.7774 |
2.5101 |
| 2.5155 |
2.9011 |
2.7603 |
3.4725 |
2.7572 |
1.0964 |
2.7682 |
1.0922 |
1.0940 |
3.4733 |
2.7705 |
| C5 |
1.5274 |
2.7774 |
2.5101 |
2.5155 |
| 2.9011 |
2.7603 |
2.7572 |
3.4725 |
2.7682 |
1.0964 |
3.4733 |
2.7705 |
1.0922 |
1.0940 |
| H6 |
2.4174 |
1.3520 |
3.7074 |
2.9011 |
2.9011 |
| 4.5503 |
4.0028 |
4.0028 |
3.9090 |
3.9090 |
3.2522 |
2.6118 |
3.2522 |
2.6118 |
| H7 |
2.1611 |
3.6926 |
1.0947 |
2.7603 |
2.7603 |
4.5503 |
| 1.7691 |
1.7691 |
2.5696 |
2.5696 |
3.1053 |
3.7709 |
3.1053 |
3.7709 |
| H8 |
2.1811 |
2.8745 |
1.0934 |
3.4725 |
2.7572 |
4.0028 |
1.7691 |
| 1.7715 |
3.7789 |
3.1194 |
3.7616 |
4.3290 |
2.5484 |
3.7653 |
| H9 |
2.1811 |
2.8745 |
1.0934 |
2.7572 |
3.4725 |
4.0028 |
1.7691 |
1.7715 |
| 3.1194 |
3.7789 |
2.5484 |
3.7653 |
3.7616 |
4.3290 |
| H10 |
2.1664 |
3.7602 |
2.7716 |
1.0964 |
2.7682 |
3.9090 |
2.5696 |
3.7789 |
3.1194 |
| 2.5683 |
1.7740 |
1.7672 |
3.7744 |
3.1205 |
| H11 |
2.1664 |
3.7602 |
2.7716 |
2.7682 |
1.0964 |
3.9090 |
2.5696 |
3.1194 |
3.7789 |
2.5683 |
| 3.7744 |
3.1205 |
1.7740 |
1.7672 |
| H12 |
2.1754 |
2.9491 |
2.7531 |
1.0922 |
3.4733 |
3.2522 |
3.1053 |
3.7616 |
2.5484 |
1.7740 |
3.7744 |
| 1.7678 |
4.3214 |
3.7756 |
| H13 |
2.1804 |
3.0065 |
3.4737 |
1.0940 |
2.7705 |
2.6118 |
3.7709 |
4.3290 |
3.7653 |
1.7672 |
3.1205 |
1.7678 |
| 3.7756 |
2.5755 |
| H14 |
2.1754 |
2.9491 |
2.7531 |
3.4733 |
1.0922 |
3.2522 |
3.1053 |
2.5484 |
3.7616 |
3.7744 |
1.7740 |
4.3214 |
3.7756 |
| 1.7678 |
| H15 |
2.1804 |
3.0065 |
3.4737 |
2.7705 |
1.0940 |
2.6118 |
3.7709 |
3.7653 |
4.3290 |
3.1205 |
1.7672 |
3.7756 |
2.5755 |
1.7678 |
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Maximum atom distance is 4.5503Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.040 |
|
S2 |
C1 |
C4 |
109.981 |
|
S2 |
C1 |
C5 |
109.981 |
|
C3 |
C1 |
C4 |
110.411 |
|
C3 |
C1 |
C5 |
110.411 |
|
C4 |
C1 |
C5 |
110.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.548 |
|
C1 |
C3 |
H7 |
109.784 |
|
C1 |
C3 |
H8 |
111.454 |
|
C1 |
C3 |
H9 |
111.454 |
|
C1 |
C4 |
H10 |
110.232 |
|
C1 |
C4 |
H12 |
111.196 |
|
C1 |
C4 |
H13 |
111.485 |
|
C1 |
C5 |
H11 |
110.232 |
|
C1 |
C5 |
H14 |
111.196 |
|
C1 |
C5 |
H15 |
111.485 |
|
H7 |
C3 |
H8 |
107.902 |
|
H7 |
C3 |
H9 |
107.902 |
|
H8 |
C3 |
H9 |
108.209 |
|
H10 |
C4 |
H12 |
108.305 |
|
H10 |
C4 |
H13 |
107.564 |
|
H11 |
C5 |
H14 |
108.305 |
|
H11 |
C5 |
H15 |
107.564 |
|
H12 |
C4 |
H13 |
107.920 |
|
H14 |
C5 |
H15 |
107.920 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.