|
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 C5H12S (Propane, 2-methyl-2-(methylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3 INChIKey=CJFVCTVYZFTORU-UHFFFAOYSA-N
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.7398 |
-1.0309 |
0.0000 |
|
-1.1076 |
-0.6191 |
0.0000 |
| C2 |
0.0000 |
0.6876 |
0.0000 |
|
0.6833 |
-0.0773 |
0.0000 |
| C3 |
-1.2209 |
1.6221 |
0.0000 |
|
1.4745 |
-1.3956 |
0.0000 |
| C4 |
0.7186 |
-2.1320 |
0.0000 |
|
-2.0377 |
0.9538 |
0.0000 |
| H5 |
0.3227 |
-3.1514 |
0.0000 |
|
-3.0951 |
0.6751 |
0.0000 |
| H6 |
-0.8865 |
2.6670 |
0.0000 |
|
2.5504 |
-1.1809 |
0.0000 |
| C7 |
0.8404 |
0.9206 |
1.2636 |
|
1.0093 |
0.7316 |
1.2636 |
| C8 |
0.8404 |
0.9206 |
-1.2636 |
|
1.0093 |
0.7316 |
-1.2636 |
| H9 |
1.3338 |
-2.0013 |
0.8948 |
|
-1.8386 |
1.5504 |
0.8948 |
| H10 |
1.3338 |
-2.0013 |
-0.8948 |
|
-1.8386 |
1.5504 |
-0.8948 |
| H11 |
0.2450 |
0.7621 |
-2.1682 |
|
0.7848 |
0.1577 |
-2.1682 |
| H12 |
0.2450 |
0.7621 |
2.1682 |
|
0.7848 |
0.1577 |
2.1682 |
| H13 |
1.2185 |
1.9518 |
1.2768 |
|
2.0764 |
0.9913 |
1.2768 |
| H14 |
1.2185 |
1.9518 |
-1.2768 |
|
2.0764 |
0.9913 |
-1.2768 |
| H15 |
1.7096 |
0.2552 |
1.3049 |
|
0.4458 |
1.6700 |
1.3049 |
| H16 |
1.7096 |
0.2552 |
-1.3049 |
|
0.4458 |
1.6700 |
-1.3049 |
| H17 |
-1.8426 |
1.4647 |
-0.8879 |
|
1.2482 |
-1.9957 |
-0.8879 |
| H18 |
-1.8426 |
1.4647 |
0.8879 |
|
1.2482 |
-1.9957 |
0.8879 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| S1 |
| 1.8710 |
2.6963 |
1.8274 |
2.3718 |
3.7008 |
2.8111 |
2.8111 |
2.4580 |
2.4580 |
2.9809 |
2.9809 |
3.7897 |
3.7897 |
3.0588 |
3.0588 |
2.8693 |
2.8693 |
| C2 |
1.8710 |
|
1.5375 |
2.9098 |
3.8526 |
2.1688 |
1.5354 |
1.5354 |
3.1321 |
3.1321 |
2.1833 |
2.1833 |
2.1710 |
2.1710 |
2.1938 |
2.1938 |
2.1880 |
2.1880 |
| C3 |
2.6963 |
1.5375 |
| 4.2256 |
5.0169 |
1.0970 |
2.5175 |
2.5175 |
4.5229 |
4.5229 |
2.7549 |
2.7549 |
2.7730 |
2.7730 |
3.4870 |
3.4870 |
1.0953 |
1.0953 |
| C4 |
1.8274 |
2.9098 |
4.2256 |
|
1.0936 |
5.0603 |
3.3061 |
3.3061 |
1.0937 |
1.0937 |
3.6471 |
3.6471 |
4.3079 |
4.3079 |
2.8955 |
2.8955 |
4.5039 |
4.5039 |
| H5 |
2.3718 |
3.8526 |
5.0169 |
1.0936 |
| 5.9427 |
4.2950 |
4.2950 |
1.7736 |
1.7736 |
4.4747 |
4.4747 |
5.3362 |
5.3362 |
3.9027 |
3.9027 |
5.1755 |
5.1755 |
| H6 |
3.7008 |
2.1688 |
1.0970 |
5.0603 |
5.9427 |
| 2.7620 |
2.7620 |
5.2463 |
5.2463 |
3.1000 |
3.1000 |
2.5638 |
2.5638 |
3.7762 |
3.7762 |
1.7742 |
1.7742 |
| C7 |
2.8111 |
1.5354 |
2.5175 |
3.3061 |
4.2950 |
2.7620 |
| 2.5272 |
2.9862 |
3.6661 |
3.4867 |
1.0946 |
1.0983 |
2.7677 |
1.0954 |
2.7921 |
3.4819 |
2.7633 |
| C8 |
2.8111 |
1.5354 |
2.5175 |
3.3061 |
4.2950 |
2.7620 |
2.5272 |
| 3.6661 |
2.9862 |
1.0946 |
3.4867 |
2.7677 |
1.0983 |
2.7921 |
1.0954 |
2.7633 |
3.4819 |
| H9 |
2.4580 |
3.1321 |
4.5229 |
1.0937 |
1.7736 |
5.2463 |
2.9862 |
3.6661 |
| 1.7895 |
4.2666 |
3.2317 |
3.9732 |
4.5118 |
2.3241 |
3.1736 |
5.0280 |
4.7014 |
| H10 |
2.4580 |
3.1321 |
4.5229 |
1.0937 |
1.7736 |
5.2463 |
3.6661 |
2.9862 |
1.7895 |
| 3.2317 |
4.2666 |
4.5118 |
3.9732 |
3.1736 |
2.3241 |
4.7014 |
5.0280 |
| H11 |
2.9809 |
2.1833 |
2.7549 |
3.6471 |
4.4747 |
3.1000 |
3.4867 |
1.0946 |
4.2666 |
3.2317 |
| 4.3365 |
3.7725 |
1.7770 |
3.8033 |
1.7741 |
2.5478 |
3.7672 |
| H12 |
2.9809 |
2.1833 |
2.7549 |
3.6471 |
4.4747 |
3.1000 |
1.0946 |
3.4867 |
3.2317 |
4.2666 |
4.3365 |
| 1.7770 |
3.7725 |
1.7741 |
3.8033 |
3.7672 |
2.5478 |
| H13 |
3.7897 |
2.1710 |
2.7730 |
4.3079 |
5.3362 |
2.5638 |
1.0983 |
2.7677 |
3.9732 |
4.5118 |
3.7725 |
1.7770 |
| 2.5536 |
1.7665 |
3.1281 |
3.7807 |
3.1240 |
| H14 |
3.7897 |
2.1710 |
2.7730 |
4.3079 |
5.3362 |
2.5638 |
2.7677 |
1.0983 |
4.5118 |
3.9732 |
1.7770 |
3.7725 |
2.5536 |
| 3.1281 |
1.7665 |
3.1240 |
3.7807 |
| H15 |
3.0588 |
2.1938 |
3.4870 |
2.8955 |
3.9027 |
3.7762 |
1.0954 |
2.7921 |
2.3241 |
3.1736 |
3.8033 |
1.7741 |
1.7665 |
3.1281 |
| 2.6098 |
4.3462 |
3.7756 |
| H16 |
3.0588 |
2.1938 |
3.4870 |
2.8955 |
3.9027 |
3.7762 |
2.7921 |
1.0954 |
3.1736 |
2.3241 |
1.7741 |
3.8033 |
3.1281 |
1.7665 |
2.6098 |
| 3.7756 |
4.3462 |
| H17 |
2.8693 |
2.1880 |
1.0953 |
4.5039 |
5.1755 |
1.7742 |
3.4819 |
2.7633 |
5.0280 |
4.7014 |
2.5478 |
3.7672 |
3.7807 |
3.1240 |
4.3462 |
3.7756 |
| 1.7757 |
| H18 |
2.8693 |
2.1880 |
1.0953 |
4.5039 |
5.1755 |
1.7742 |
2.7633 |
3.4819 |
4.7014 |
5.0280 |
3.7672 |
2.5478 |
3.1240 |
3.7807 |
3.7756 |
4.3462 |
1.7757 |
|
Maximum atom distance is 5.9427Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
104.124 |
|
S1 |
C2 |
C7 |
110.846 |
|
S1 |
C2 |
C8 |
110.846 |
|
C2 |
S1 |
C4 |
103.756 |
|
C3 |
C2 |
C7 |
110.035 |
|
C3 |
C2 |
C8 |
110.035 |
|
C7 |
C2 |
C8 |
110.768 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H5 |
105.840 |
|
S1 |
C4 |
H9 |
112.167 |
|
S1 |
C4 |
H10 |
112.167 |
|
C2 |
C3 |
H6 |
109.696 |
|
C2 |
C3 |
H17 |
111.310 |
|
C2 |
C3 |
H18 |
111.310 |
|
C2 |
C7 |
H12 |
111.130 |
|
C2 |
C7 |
H13 |
109.916 |
|
C2 |
C7 |
H15 |
111.895 |
|
C2 |
C8 |
H11 |
111.130 |
|
C2 |
C8 |
H14 |
109.916 |
|
C2 |
C8 |
H16 |
111.895 |
|
H5 |
C4 |
H9 |
108.341 |
|
H5 |
C4 |
H10 |
108.341 |
|
H6 |
C3 |
H17 |
108.054 |
|
H6 |
C3 |
H18 |
108.054 |
|
H9 |
C4 |
H10 |
109.774 |
|
H11 |
C8 |
H14 |
108.258 |
|
H11 |
C8 |
H16 |
108.215 |
|
H12 |
C7 |
H13 |
108.258 |
|
H12 |
C7 |
H15 |
108.215 |
|
H13 |
C7 |
H15 |
107.279 |
|
H14 |
C8 |
H16 |
107.279 |
|
H17 |
C3 |
H18 |
108.301 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.