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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 C5H12S (Propane, 2-methyl-2-(methylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3 INChIKey=CJFVCTVYZFTORU-UHFFFAOYSA-N
HF/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.7445 |
-1.0466 |
0.0000 |
|
-0.7961 |
-1.0079 |
0.0000 |
| C2 |
0.0000 |
0.7127 |
0.0000 |
|
0.6842 |
0.1997 |
0.0000 |
| C3 |
-1.2265 |
1.6421 |
0.0000 |
|
1.9199 |
-0.7174 |
0.0000 |
| C4 |
0.7371 |
-2.1781 |
0.0000 |
|
-2.2974 |
0.0974 |
0.0000 |
| H5 |
0.3390 |
-3.1818 |
0.0000 |
|
-3.1493 |
-0.5659 |
0.0000 |
| H6 |
-0.8988 |
2.6772 |
0.0000 |
|
2.8218 |
-0.1128 |
0.0000 |
| C7 |
0.8413 |
0.9388 |
1.2655 |
|
0.6656 |
1.0706 |
1.2655 |
| C8 |
0.8413 |
0.9388 |
-1.2655 |
|
0.6656 |
1.0706 |
-1.2655 |
| H9 |
1.3358 |
-2.0342 |
0.8853 |
|
-2.3269 |
0.7125 |
0.8853 |
| H10 |
1.3358 |
-2.0342 |
-0.8853 |
|
-2.3269 |
0.7125 |
-0.8853 |
| H11 |
0.2548 |
0.7629 |
-2.1585 |
|
0.6610 |
0.4583 |
-2.1585 |
| H12 |
0.2548 |
0.7629 |
2.1585 |
|
0.6610 |
0.4583 |
2.1585 |
| H13 |
1.1996 |
1.9643 |
1.2881 |
|
1.5496 |
1.7019 |
1.2881 |
| H14 |
1.1996 |
1.9643 |
-1.2881 |
|
1.5496 |
1.7019 |
-1.2881 |
| H15 |
1.7076 |
0.2887 |
1.2944 |
|
-0.2012 |
1.7201 |
1.2944 |
| H16 |
1.7076 |
0.2887 |
-1.2944 |
|
-0.2012 |
1.7201 |
-1.2944 |
| H17 |
-1.8407 |
1.4803 |
-0.8776 |
|
1.9367 |
-1.3523 |
-0.8776 |
| H18 |
-1.8407 |
1.4803 |
0.8776 |
|
1.9367 |
-1.3523 |
0.8776 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| S1 |
| 1.9104 |
2.7316 |
1.8643 |
2.3944 |
3.7270 |
2.8387 |
2.8387 |
2.4671 |
2.4671 |
2.9886 |
2.9886 |
3.8085 |
3.8085 |
3.0776 |
3.0776 |
2.8909 |
2.8909 |
| C2 |
1.9104 |
|
1.5389 |
2.9833 |
3.9092 |
2.1603 |
1.5364 |
1.5364 |
3.1802 |
3.1802 |
2.1740 |
2.1740 |
2.1598 |
2.1598 |
2.1843 |
2.1843 |
2.1789 |
2.1789 |
| C3 |
2.7316 |
1.5389 |
| 4.2953 |
5.0715 |
1.0858 |
2.5243 |
2.5243 |
4.5677 |
4.5677 |
2.7616 |
2.7616 |
2.7658 |
2.7658 |
3.4809 |
3.4809 |
1.0833 |
1.0833 |
| C4 |
1.8643 |
2.9833 |
4.2953 |
|
1.0797 |
5.1235 |
3.3657 |
3.3657 |
1.0784 |
1.0784 |
3.6798 |
3.6798 |
4.3627 |
4.3627 |
2.9500 |
2.9500 |
4.5606 |
4.5606 |
| H5 |
2.3944 |
3.9092 |
5.0715 |
1.0797 |
| 5.9883 |
4.3397 |
4.3397 |
1.7591 |
1.7591 |
4.4974 |
4.4974 |
5.3742 |
5.3742 |
3.9488 |
3.9488 |
5.2208 |
5.2208 |
| H6 |
3.7270 |
2.1603 |
1.0858 |
5.1235 |
5.9883 |
| 2.7661 |
2.7661 |
5.2891 |
5.2891 |
3.1071 |
3.1071 |
2.5634 |
2.5634 |
3.7648 |
3.7648 |
1.7578 |
1.7578 |
| C7 |
2.8387 |
1.5364 |
2.5243 |
3.3657 |
4.3397 |
2.7661 |
| 2.5310 |
3.0377 |
3.7026 |
3.4783 |
1.0827 |
1.0866 |
2.7751 |
1.0835 |
2.7796 |
3.4755 |
2.7635 |
| C8 |
2.8387 |
1.5364 |
2.5243 |
3.3657 |
4.3397 |
2.7661 |
2.5310 |
| 3.7026 |
3.0377 |
1.0827 |
3.4783 |
2.7751 |
1.0866 |
2.7796 |
1.0835 |
2.7635 |
3.4755 |
| H9 |
2.4671 |
3.1802 |
4.5677 |
1.0784 |
1.7591 |
5.2891 |
3.0377 |
3.7026 |
| 1.7706 |
4.2728 |
3.2578 |
4.0210 |
4.5530 |
2.3878 |
3.2070 |
5.0546 |
4.7373 |
| H10 |
2.4671 |
3.1802 |
4.5677 |
1.0784 |
1.7591 |
5.2891 |
3.7026 |
3.0377 |
1.7706 |
| 3.2578 |
4.2728 |
4.5530 |
4.0210 |
3.2070 |
2.3878 |
4.7373 |
5.0546 |
| H11 |
2.9886 |
2.1740 |
2.7616 |
3.6798 |
4.4974 |
3.1071 |
3.4783 |
1.0827 |
4.2728 |
3.2578 |
| 4.3169 |
3.7703 |
1.7589 |
3.7760 |
1.7556 |
2.5586 |
3.7581 |
| H12 |
2.9886 |
2.1740 |
2.7616 |
3.6798 |
4.4974 |
3.1071 |
1.0827 |
3.4783 |
3.2578 |
4.2728 |
4.3169 |
| 1.7589 |
3.7703 |
1.7556 |
3.7760 |
3.7581 |
2.5586 |
| H13 |
3.8085 |
2.1598 |
2.7658 |
4.3627 |
5.3742 |
2.5634 |
1.0866 |
2.7751 |
4.0210 |
4.5530 |
3.7703 |
1.7589 |
| 2.5762 |
1.7509 |
3.1201 |
3.7640 |
3.1059 |
| H14 |
3.8085 |
2.1598 |
2.7658 |
4.3627 |
5.3742 |
2.5634 |
2.7751 |
1.0866 |
4.5530 |
4.0210 |
1.7589 |
3.7703 |
2.5762 |
| 3.1201 |
1.7509 |
3.1059 |
3.7640 |
| H15 |
3.0776 |
2.1843 |
3.4809 |
2.9500 |
3.9488 |
3.7648 |
1.0835 |
2.7796 |
2.3878 |
3.2070 |
3.7760 |
1.7556 |
1.7509 |
3.1201 |
| 2.5888 |
4.3276 |
3.7662 |
| H16 |
3.0776 |
2.1843 |
3.4809 |
2.9500 |
3.9488 |
3.7648 |
2.7796 |
1.0835 |
3.2070 |
2.3878 |
1.7556 |
3.7760 |
3.1201 |
1.7509 |
2.5888 |
| 3.7662 |
4.3276 |
| H17 |
2.8909 |
2.1789 |
1.0833 |
4.5606 |
5.2208 |
1.7578 |
3.4755 |
2.7635 |
5.0546 |
4.7373 |
2.5586 |
3.7581 |
3.7640 |
3.1059 |
4.3276 |
3.7662 |
| 1.7551 |
| H18 |
2.8909 |
2.1789 |
1.0833 |
4.5606 |
5.2208 |
1.7578 |
2.7635 |
3.4755 |
4.7373 |
5.0546 |
3.7581 |
2.5586 |
3.1059 |
3.7640 |
3.7662 |
4.3276 |
1.7551 |
|
Maximum atom distance is 5.9883Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
104.214 |
|
S1 |
C2 |
C7 |
110.422 |
|
S1 |
C2 |
C8 |
110.422 |
|
C2 |
S1 |
C4 |
104.432 |
|
C3 |
C2 |
C7 |
110.338 |
|
C3 |
C2 |
C8 |
110.338 |
|
C7 |
C2 |
C8 |
110.917 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C4 |
H5 |
105.734 |
|
S1 |
C4 |
H9 |
111.113 |
|
S1 |
C4 |
H10 |
111.113 |
|
C2 |
C3 |
H6 |
109.582 |
|
C2 |
C3 |
H17 |
111.205 |
|
C2 |
C3 |
H18 |
111.205 |
|
C2 |
C7 |
H12 |
111.029 |
|
C2 |
C7 |
H13 |
109.671 |
|
C2 |
C7 |
H15 |
111.808 |
|
C2 |
C8 |
H11 |
111.029 |
|
C2 |
C8 |
H14 |
109.671 |
|
C2 |
C8 |
H16 |
111.808 |
|
H5 |
C4 |
H9 |
109.196 |
|
H5 |
C4 |
H10 |
109.196 |
|
H6 |
C3 |
H17 |
108.270 |
|
H6 |
C3 |
H18 |
108.270 |
|
H9 |
C4 |
H10 |
110.357 |
|
H11 |
C8 |
H14 |
108.351 |
|
H11 |
C8 |
H16 |
108.280 |
|
H12 |
C7 |
H13 |
108.351 |
|
H12 |
C7 |
H15 |
108.280 |
|
H13 |
C7 |
H15 |
107.577 |
|
H14 |
C8 |
H16 |
107.577 |
|
H17 |
C3 |
H18 |
108.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.