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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-(ethylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-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 |
2.7302 |
0.7790 |
0.0000 |
|
2.8210 |
0.0000 |
-0.3207 |
| C2 |
1.4790 |
-0.0927 |
0.0000 |
|
1.3319 |
0.0000 |
-0.6495 |
| C3 |
-1.4740 |
-1.0585 |
1.2670 |
|
-1.7662 |
1.2670 |
-0.4166 |
| C4 |
-1.4740 |
-1.0585 |
-1.2670 |
|
-1.7662 |
-1.2670 |
-0.4166 |
| S5 |
0.0000 |
0.9695 |
0.0000 |
|
0.3696 |
0.0000 |
0.8963 |
| C6 |
-1.4027 |
-0.2084 |
0.0000 |
|
-1.3762 |
0.0000 |
0.3421 |
| H7 |
3.6181 |
0.1552 |
0.0000 |
|
3.4040 |
0.0000 |
-1.2358 |
| H8 |
-2.2489 |
0.4704 |
0.0000 |
|
-1.8998 |
0.0000 |
1.2922 |
| H9 |
-1.4519 |
-0.4411 |
2.1564 |
|
-1.5104 |
2.1564 |
0.1457 |
| H10 |
-1.4519 |
-0.4411 |
-2.1564 |
|
-1.5104 |
-2.1564 |
0.1457 |
| H11 |
2.7675 |
1.4145 |
0.8773 |
|
3.0978 |
0.8773 |
0.2526 |
| H12 |
2.7675 |
1.4145 |
-0.8773 |
|
3.0978 |
-0.8773 |
0.2526 |
| H13 |
1.4705 |
-0.7265 |
-0.8767 |
|
1.0825 |
-0.8767 |
-1.2322 |
| H14 |
1.4705 |
-0.7265 |
0.8767 |
|
1.0825 |
0.8767 |
-1.2322 |
| H15 |
-2.3946 |
-1.6354 |
1.2779 |
|
-2.8372 |
1.2779 |
-0.5990 |
| H16 |
-2.3946 |
-1.6354 |
-1.2779 |
|
-2.8372 |
-1.2779 |
-0.5990 |
| H17 |
-0.6516 |
-1.7634 |
1.3249 |
|
-1.2747 |
1.3249 |
-1.3818 |
| H18 |
-0.6516 |
-1.7634 |
-1.3249 |
|
-1.2747 |
-1.3249 |
-1.3818 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5249 |
4.7599 |
4.7599 |
2.7368 |
4.2492 |
1.0851 |
4.9887 |
4.8609 |
4.8609 |
1.0839 |
1.0839 |
2.1498 |
2.1498 |
5.8074 |
5.8074 |
4.4335 |
4.4335 |
| C2 |
1.5249 |
| 3.3553 |
3.3553 |
1.8209 |
2.8840 |
2.1534 |
3.7702 |
3.6553 |
3.6553 |
2.1683 |
2.1683 |
1.0819 |
1.0819 |
4.3609 |
4.3609 |
3.0143 |
3.0143 |
| C3 |
4.7599 |
3.3553 |
| 2.5341 |
2.8091 |
1.5275 |
5.3859 |
2.1315 |
1.0829 |
3.4787 |
4.9253 |
5.3576 |
3.6574 |
2.9888 |
1.0865 |
2.7671 |
1.0847 |
2.8091 |
| C4 |
4.7599 |
3.3553 |
2.5341 |
| 2.8091 |
1.5275 |
5.3859 |
2.1315 |
3.4787 |
1.0829 |
5.3576 |
4.9253 |
2.9888 |
3.6574 |
2.7671 |
1.0865 |
2.8091 |
1.0847 |
| S5 |
2.7368 |
1.8209 |
2.8091 |
2.8091 |
| 1.8316 |
3.7086 |
2.3036 |
2.9577 |
2.9577 |
2.9371 |
2.9371 |
2.4099 |
2.4099 |
3.7620 |
3.7620 |
3.1062 |
3.1062 |
| C6 |
4.2492 |
2.8840 |
1.5275 |
1.5275 |
1.8316 |
| 5.0339 |
1.0848 |
2.1695 |
2.1695 |
4.5600 |
4.5600 |
3.0484 |
3.0484 |
2.1571 |
2.1571 |
2.1765 |
2.1765 |
| H7 |
1.0851 |
2.1534 |
5.3859 |
5.3859 |
3.7086 |
5.0339 |
| 5.8755 |
5.5417 |
5.5417 |
1.7547 |
1.7547 |
2.4815 |
2.4815 |
6.4024 |
6.4024 |
4.8648 |
4.8648 |
| H8 |
4.9887 |
3.7702 |
2.1315 |
2.1315 |
2.3036 |
1.0848 |
5.8755 |
| 2.4731 |
2.4731 |
5.1793 |
5.1793 |
4.0044 |
4.0044 |
2.4675 |
2.4675 |
3.0490 |
3.0490 |
| H9 |
4.8609 |
3.6553 |
1.0829 |
3.4787 |
2.9577 |
2.1695 |
5.5417 |
2.4731 |
| 4.3128 |
4.7836 |
5.5181 |
4.2216 |
3.2031 |
1.7569 |
3.7562 |
1.7551 |
3.8089 |
| H10 |
4.8609 |
3.6553 |
3.4787 |
1.0829 |
2.9577 |
2.1695 |
5.5417 |
2.4731 |
4.3128 |
| 5.5181 |
4.7836 |
3.2031 |
4.2216 |
3.7562 |
1.7569 |
3.8089 |
1.7551 |
| H11 |
1.0839 |
2.1683 |
4.9253 |
5.3576 |
2.9371 |
4.5600 |
1.7547 |
5.1793 |
4.7836 |
5.5181 |
| 1.7546 |
3.0565 |
2.5032 |
6.0091 |
6.3713 |
4.6893 |
5.1613 |
| H12 |
1.0839 |
2.1683 |
5.3576 |
4.9253 |
2.9371 |
4.5600 |
1.7547 |
5.1793 |
5.5181 |
4.7836 |
1.7546 |
| 2.5032 |
3.0565 |
6.3713 |
6.0091 |
5.1613 |
4.6893 |
| H13 |
2.1498 |
1.0819 |
3.6574 |
2.9888 |
2.4099 |
3.0484 |
2.4815 |
4.0044 |
4.2216 |
3.2031 |
3.0565 |
2.5032 |
| 1.7534 |
4.5175 |
3.9908 |
3.2289 |
2.4041 |
| H14 |
2.1498 |
1.0819 |
2.9888 |
3.6574 |
2.4099 |
3.0484 |
2.4815 |
4.0044 |
3.2031 |
4.2216 |
2.5032 |
3.0565 |
1.7534 |
| 3.9908 |
4.5175 |
2.4041 |
3.2289 |
| H15 |
5.8074 |
4.3609 |
1.0865 |
2.7671 |
3.7620 |
2.1571 |
6.4024 |
2.4675 |
1.7569 |
3.7562 |
6.0091 |
6.3713 |
4.5175 |
3.9908 |
| 2.5557 |
1.7483 |
3.1350 |
| H16 |
5.8074 |
4.3609 |
2.7671 |
1.0865 |
3.7620 |
2.1571 |
6.4024 |
2.4675 |
3.7562 |
1.7569 |
6.3713 |
6.0091 |
3.9908 |
4.5175 |
2.5557 |
| 3.1350 |
1.7483 |
| H17 |
4.4335 |
3.0143 |
1.0847 |
2.8091 |
3.1062 |
2.1765 |
4.8648 |
3.0490 |
1.7551 |
3.8089 |
4.6893 |
5.1613 |
3.2289 |
2.4041 |
1.7483 |
3.1350 |
| 2.6497 |
| H18 |
4.4335 |
3.0143 |
2.8091 |
1.0847 |
3.1062 |
2.1765 |
4.8648 |
3.0490 |
3.8089 |
1.7551 |
5.1613 |
4.6893 |
2.4041 |
3.2289 |
3.1350 |
1.7483 |
2.6497 |
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Maximum atom distance is 6.4024Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.450 |
|
C2 |
S5 |
C6 |
104.292 |
|
C3 |
C6 |
C4 |
112.095 |
|
C3 |
C6 |
S5 |
113.183 |
|
C4 |
C6 |
S5 |
113.183 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.954 |
|
C1 |
C2 |
H14 |
109.954 |
|
C2 |
C1 |
H7 |
110.046 |
|
C2 |
C1 |
H11 |
111.309 |
|
C2 |
C1 |
H12 |
111.309 |
|
C3 |
C6 |
H8 |
108.168 |
|
C4 |
C6 |
H8 |
108.168 |
|
S5 |
C2 |
H13 |
109.598 |
|
S5 |
C2 |
H14 |
109.598 |
|
S5 |
C6 |
H8 |
101.246 |
|
C6 |
C3 |
H9 |
111.283 |
|
C6 |
C3 |
H15 |
110.081 |
|
C6 |
C3 |
H17 |
111.745 |
|
C6 |
C4 |
H10 |
111.283 |
|
C6 |
C4 |
H16 |
110.081 |
|
C6 |
C4 |
H18 |
111.745 |
|
H7 |
C1 |
H11 |
107.991 |
|
H7 |
C1 |
H12 |
107.991 |
|
H9 |
C3 |
H15 |
108.172 |
|
H9 |
C3 |
H17 |
108.135 |
|
H10 |
C4 |
H16 |
108.172 |
|
H10 |
C4 |
H18 |
108.135 |
|
H11 |
C1 |
H12 |
108.067 |
|
H13 |
C2 |
H14 |
108.267 |
|
H15 |
C3 |
H17 |
107.268 |
|
H16 |
C4 |
H18 |
107.268 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.