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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
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.6563 |
0.9094 |
0.0000 |
|
-2.3901 |
1.1589 |
0.9094 |
| C2 |
1.4555 |
-0.0198 |
0.0000 |
|
-1.3096 |
0.6350 |
-0.0198 |
| C3 |
-1.3841 |
-1.1344 |
1.2624 |
|
0.6946 |
-1.7398 |
-1.1344 |
| C4 |
-1.3841 |
-1.1344 |
-1.2624 |
|
1.7962 |
0.5321 |
-1.1344 |
| S5 |
-0.0626 |
0.9810 |
0.0000 |
|
0.0564 |
-0.0273 |
0.9810 |
| C6 |
-1.3841 |
-0.2870 |
0.0000 |
|
1.2454 |
-0.6039 |
-0.2870 |
| H7 |
3.5833 |
0.3328 |
0.0000 |
|
-3.2243 |
1.5634 |
0.3328 |
| H8 |
-2.2809 |
0.3395 |
0.0000 |
|
2.0524 |
-0.9951 |
0.3395 |
| H9 |
-1.4044 |
-0.5133 |
2.1578 |
|
0.3223 |
-2.5544 |
-0.5133 |
| H10 |
-1.4044 |
-0.5133 |
-2.1578 |
|
2.2052 |
1.3289 |
-0.5133 |
| H11 |
2.6597 |
1.5514 |
0.8821 |
|
-2.7781 |
0.3667 |
1.5514 |
| H12 |
2.6597 |
1.5514 |
-0.8821 |
|
-2.0083 |
1.9541 |
1.5514 |
| H13 |
1.4736 |
-0.6585 |
-0.8845 |
|
-0.9401 |
1.4388 |
-0.6585 |
| H14 |
1.4736 |
-0.6585 |
0.8845 |
|
-1.7118 |
-0.1529 |
-0.6585 |
| H15 |
-2.2578 |
-1.7916 |
1.2802 |
|
1.4730 |
-2.1369 |
-1.7916 |
| H16 |
-2.2578 |
-1.7916 |
-1.2802 |
|
2.5901 |
0.1669 |
-1.7916 |
| H17 |
-0.4998 |
-1.7734 |
1.3125 |
|
-0.1229 |
-1.3990 |
-1.7734 |
| H18 |
-0.4998 |
-1.7734 |
-1.3125 |
|
1.0223 |
0.9629 |
-1.7734 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5183 |
4.7005 |
4.7005 |
2.7198 |
4.2137 |
1.0917 |
4.9700 |
4.8135 |
4.8135 |
1.0910 |
1.0910 |
2.1539 |
2.1539 |
5.7517 |
5.7517 |
4.3452 |
4.3452 |
| C2 |
1.5183 |
| 3.3014 |
3.3014 |
1.8183 |
2.8521 |
2.1569 |
3.7536 |
3.6165 |
3.6165 |
2.1672 |
2.1672 |
1.0911 |
1.0911 |
4.3089 |
4.3089 |
2.9362 |
2.9362 |
| C3 |
4.7005 |
3.3014 |
| 2.5248 |
2.7955 |
1.5204 |
5.3312 |
2.1379 |
1.0899 |
3.4762 |
4.8693 |
5.3070 |
3.6058 |
2.9216 |
1.0934 |
2.7677 |
1.0922 |
2.7965 |
| C4 |
4.7005 |
3.3014 |
2.5248 |
| 2.7955 |
1.5204 |
5.3312 |
2.1379 |
3.4762 |
1.0899 |
5.3070 |
4.8693 |
2.9216 |
3.6058 |
2.7677 |
1.0934 |
2.7965 |
1.0922 |
| S5 |
2.7198 |
1.8183 |
2.7955 |
2.7955 |
| 1.8314 |
3.7031 |
2.3092 |
2.9478 |
2.9478 |
2.9180 |
2.9180 |
2.4146 |
2.4146 |
3.7610 |
3.7610 |
3.0823 |
3.0823 |
| C6 |
4.2137 |
2.8521 |
1.5204 |
1.5204 |
1.8314 |
| 5.0059 |
1.0940 |
2.1697 |
2.1697 |
4.5288 |
4.5288 |
3.0144 |
3.0144 |
2.1601 |
2.1601 |
2.1712 |
2.1712 |
| H7 |
1.0917 |
2.1569 |
5.3312 |
5.3312 |
3.7031 |
5.0059 |
| 5.8642 |
5.5000 |
5.5000 |
1.7652 |
1.7652 |
2.4932 |
2.4932 |
6.3459 |
6.3459 |
4.7782 |
4.7782 |
| H8 |
4.9700 |
3.7536 |
2.1379 |
2.1379 |
2.3092 |
1.0940 |
5.8642 |
| 2.4803 |
2.4803 |
5.1630 |
5.1630 |
3.9843 |
3.9843 |
2.4862 |
2.4862 |
3.0594 |
3.0594 |
| H9 |
4.8135 |
3.6165 |
1.0899 |
3.4762 |
2.9478 |
2.1697 |
5.5000 |
2.4803 |
| 4.3156 |
4.7337 |
5.4792 |
4.1904 |
3.1505 |
1.7699 |
3.7659 |
1.7666 |
3.8012 |
| H10 |
4.8135 |
3.6165 |
3.4762 |
1.0899 |
2.9478 |
2.1697 |
5.5000 |
2.4803 |
4.3156 |
| 5.4792 |
4.7337 |
3.1505 |
4.1904 |
3.7659 |
1.7699 |
3.8012 |
1.7666 |
| H11 |
1.0910 |
2.1672 |
4.8693 |
5.3070 |
2.9180 |
4.5288 |
1.7652 |
5.1630 |
4.7337 |
5.4792 |
| 1.7643 |
3.0678 |
2.5081 |
5.9595 |
6.3271 |
4.6067 |
5.0846 |
| H12 |
1.0910 |
2.1672 |
5.3070 |
4.8693 |
2.9180 |
4.5288 |
1.7652 |
5.1630 |
5.4792 |
4.7337 |
1.7643 |
| 2.5081 |
3.0678 |
6.3271 |
5.9595 |
5.0846 |
4.6067 |
| H13 |
2.1539 |
1.0911 |
3.6058 |
2.9216 |
2.4146 |
3.0144 |
2.4932 |
3.9843 |
4.1904 |
3.1505 |
3.0678 |
2.5081 |
| 1.7689 |
4.4601 |
3.9197 |
3.1566 |
2.3066 |
| H14 |
2.1539 |
1.0911 |
2.9216 |
3.6058 |
2.4146 |
3.0144 |
2.4932 |
3.9843 |
3.1505 |
4.1904 |
2.5081 |
3.0678 |
1.7689 |
| 3.9197 |
4.4601 |
2.3066 |
3.1566 |
| H15 |
5.7517 |
4.3089 |
1.0934 |
2.7677 |
3.7610 |
2.1601 |
6.3459 |
2.4862 |
1.7699 |
3.7659 |
5.9595 |
6.3271 |
4.4601 |
3.9197 |
| 2.5604 |
1.7584 |
3.1325 |
| H16 |
5.7517 |
4.3089 |
2.7677 |
1.0934 |
3.7610 |
2.1601 |
6.3459 |
2.4862 |
3.7659 |
1.7699 |
6.3271 |
5.9595 |
3.9197 |
4.4601 |
2.5604 |
| 3.1325 |
1.7584 |
| H17 |
4.3452 |
2.9362 |
1.0922 |
2.7965 |
3.0823 |
2.1712 |
4.7782 |
3.0594 |
1.7666 |
3.8012 |
4.6067 |
5.0846 |
3.1566 |
2.3066 |
1.7584 |
3.1325 |
| 2.6249 |
| H18 |
4.3452 |
2.9362 |
2.7965 |
1.0922 |
3.0823 |
2.1712 |
4.7782 |
3.0594 |
3.8012 |
1.7666 |
5.0846 |
4.6067 |
2.3066 |
3.1566 |
3.1325 |
1.7584 |
2.6249 |
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Maximum atom distance is 6.3459Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
108.876 |
|
C2 |
S5 |
C6 |
102.787 |
|
C3 |
C6 |
C4 |
112.258 |
|
C3 |
C6 |
S5 |
112.699 |
|
C4 |
C6 |
S5 |
112.699 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.186 |
|
C1 |
C2 |
H14 |
110.186 |
|
C2 |
C1 |
H7 |
110.392 |
|
C2 |
C1 |
H11 |
111.259 |
|
C2 |
C1 |
H12 |
111.259 |
|
C3 |
C6 |
H8 |
108.613 |
|
C4 |
C6 |
H8 |
108.613 |
|
S5 |
C2 |
H13 |
109.639 |
|
S5 |
C2 |
H14 |
109.639 |
|
S5 |
C6 |
H8 |
101.243 |
|
C6 |
C3 |
H9 |
111.379 |
|
C6 |
C3 |
H15 |
110.395 |
|
C6 |
C3 |
H17 |
111.356 |
|
C6 |
C4 |
H10 |
111.379 |
|
C6 |
C4 |
H16 |
110.395 |
|
C6 |
C4 |
H18 |
111.356 |
|
H7 |
C1 |
H11 |
107.944 |
|
H7 |
C1 |
H12 |
107.944 |
|
H9 |
C3 |
H15 |
108.314 |
|
H9 |
C3 |
H17 |
108.113 |
|
H10 |
C4 |
H16 |
108.314 |
|
H10 |
C4 |
H18 |
108.113 |
|
H11 |
C1 |
H12 |
107.907 |
|
H13 |
C2 |
H14 |
108.304 |
|
H15 |
C3 |
H17 |
107.128 |
|
H16 |
C4 |
H18 |
107.128 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.