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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
B3LYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7429 |
0.7574 |
0.0000 |
|
-2.5530 |
1.0031 |
0.7574 |
| C2 |
1.4796 |
-0.1041 |
0.0000 |
|
-1.3771 |
0.5411 |
-0.1041 |
| C3 |
-1.4766 |
-1.0585 |
1.2725 |
|
0.9089 |
-1.7244 |
-1.0585 |
| C4 |
-1.4766 |
-1.0585 |
-1.2725 |
|
1.8397 |
0.6444 |
-1.0585 |
| S5 |
0.0000 |
0.9887 |
0.0000 |
|
0.0000 |
0.0000 |
0.9887 |
| C6 |
-1.4148 |
-0.2082 |
0.0000 |
|
1.3168 |
-0.5174 |
-0.2082 |
| H7 |
3.6331 |
0.1198 |
0.0000 |
|
-3.3815 |
1.3286 |
0.1198 |
| H8 |
-2.2695 |
0.4792 |
0.0000 |
|
2.1123 |
-0.8300 |
0.4792 |
| H9 |
-1.4683 |
-0.4330 |
2.1686 |
|
0.5736 |
-2.5554 |
-0.4330 |
| H10 |
-1.4683 |
-0.4330 |
-2.1686 |
|
2.1597 |
1.4815 |
-0.4330 |
| H11 |
2.7849 |
1.3988 |
0.8855 |
|
-2.9158 |
0.1942 |
1.3988 |
| H12 |
2.7849 |
1.3988 |
-0.8855 |
|
-2.2681 |
1.8426 |
1.3988 |
| H13 |
1.4611 |
-0.7459 |
-0.8861 |
|
-1.0359 |
1.3590 |
-0.7459 |
| H14 |
1.4611 |
-0.7459 |
0.8861 |
|
-1.6839 |
-0.2904 |
-0.7459 |
| H15 |
-2.3925 |
-1.6615 |
1.2797 |
|
1.7588 |
-2.0659 |
-1.6615 |
| H16 |
-2.3925 |
-1.6615 |
-1.2797 |
|
2.6947 |
0.3161 |
-1.6615 |
| H17 |
-0.6307 |
-1.7514 |
1.3320 |
|
0.0999 |
-1.4704 |
-1.7514 |
| H18 |
-0.6307 |
-1.7514 |
-1.3320 |
|
1.0741 |
1.0091 |
-1.7514 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5292 |
4.7667 |
4.7667 |
2.7527 |
4.2684 |
1.0949 |
5.0202 |
4.8841 |
4.8841 |
1.0942 |
1.0942 |
2.1652 |
2.1652 |
5.8190 |
5.8190 |
4.4102 |
4.4102 |
| C2 |
1.5292 |
| 3.3569 |
3.3569 |
1.8394 |
2.8962 |
2.1652 |
3.7942 |
3.6744 |
3.6744 |
2.1787 |
2.1787 |
1.0943 |
1.0943 |
4.3653 |
4.3653 |
2.9901 |
2.9901 |
| C3 |
4.7667 |
3.3569 |
| 2.5451 |
2.8268 |
1.5317 |
5.3960 |
2.1477 |
1.0929 |
3.4976 |
4.9344 |
5.3717 |
3.6589 |
2.9794 |
1.0966 |
2.7778 |
1.0951 |
2.8248 |
| C4 |
4.7667 |
3.3569 |
2.5451 |
| 2.8268 |
1.5317 |
5.3960 |
2.1477 |
3.4976 |
1.0929 |
5.3717 |
4.9344 |
2.9794 |
3.6589 |
2.7778 |
1.0966 |
2.8248 |
1.0951 |
| S5 |
2.7527 |
1.8394 |
2.8268 |
2.8268 |
| 1.8531 |
3.7356 |
2.3260 |
2.9799 |
2.9799 |
2.9509 |
2.9509 |
2.4349 |
2.4349 |
3.7927 |
3.7927 |
3.1113 |
3.1113 |
| C6 |
4.2684 |
2.8962 |
1.5317 |
1.5317 |
1.8531 |
| 5.0585 |
1.0969 |
2.1809 |
2.1809 |
4.5830 |
4.5830 |
3.0569 |
3.0569 |
2.1692 |
2.1692 |
2.1841 |
2.1841 |
| H7 |
1.0949 |
2.1652 |
5.3960 |
5.3960 |
3.7356 |
5.0585 |
| 5.9136 |
5.5707 |
5.5707 |
1.7719 |
1.7719 |
2.5004 |
2.5004 |
6.4123 |
6.4123 |
4.8431 |
4.8431 |
| H8 |
5.0202 |
3.7942 |
2.1477 |
2.1477 |
2.3260 |
1.0969 |
5.9136 |
| 2.4853 |
2.4853 |
5.2131 |
5.2131 |
4.0254 |
4.0254 |
2.4971 |
2.4971 |
3.0718 |
3.0718 |
| H9 |
4.8841 |
3.6744 |
1.0929 |
3.4976 |
2.9799 |
2.1809 |
5.5707 |
2.4853 |
| 4.3373 |
4.8053 |
5.5473 |
4.2439 |
3.2132 |
1.7758 |
3.7755 |
1.7719 |
3.8333 |
| H10 |
4.8841 |
3.6744 |
3.4976 |
1.0929 |
2.9799 |
2.1809 |
5.5707 |
2.4853 |
4.3373 |
| 5.5473 |
4.8053 |
3.2132 |
4.2439 |
3.7755 |
1.7758 |
3.8333 |
1.7719 |
| H11 |
1.0942 |
2.1787 |
4.9344 |
5.3717 |
2.9509 |
4.5830 |
1.7719 |
5.2131 |
4.8053 |
5.5473 |
| 1.7711 |
3.0807 |
2.5204 |
6.0270 |
6.3920 |
4.6678 |
5.1485 |
| H12 |
1.0942 |
2.1787 |
5.3717 |
4.9344 |
2.9509 |
4.5830 |
1.7719 |
5.2131 |
5.5473 |
4.8053 |
1.7711 |
| 2.5204 |
3.0807 |
6.3920 |
6.0270 |
5.1485 |
4.6678 |
| H13 |
2.1652 |
1.0943 |
3.6589 |
2.9794 |
2.4349 |
3.0569 |
2.5004 |
4.0254 |
4.2439 |
3.2132 |
3.0807 |
2.5204 |
| 1.7721 |
4.5143 |
3.9803 |
3.2104 |
2.3633 |
| H14 |
2.1652 |
1.0943 |
2.9794 |
3.6589 |
2.4349 |
3.0569 |
2.5004 |
4.0254 |
3.2132 |
4.2439 |
2.5204 |
3.0807 |
1.7721 |
| 3.9803 |
4.5143 |
2.3633 |
3.2104 |
| H15 |
5.8190 |
4.3653 |
1.0966 |
2.7778 |
3.7927 |
2.1692 |
6.4123 |
2.4971 |
1.7758 |
3.7755 |
6.0270 |
6.3920 |
4.5143 |
3.9803 |
| 2.5593 |
1.7648 |
3.1517 |
| H16 |
5.8190 |
4.3653 |
2.7778 |
1.0966 |
3.7927 |
2.1692 |
6.4123 |
2.4971 |
3.7755 |
1.7758 |
6.3920 |
6.0270 |
3.9803 |
4.5143 |
2.5593 |
| 3.1517 |
1.7648 |
| H17 |
4.4102 |
2.9901 |
1.0951 |
2.8248 |
3.1113 |
2.1841 |
4.8431 |
3.0718 |
1.7719 |
3.8333 |
4.6678 |
5.1485 |
3.2104 |
2.3633 |
1.7648 |
3.1517 |
| 2.6641 |
| H18 |
4.4102 |
2.9901 |
2.8248 |
1.0951 |
3.1113 |
2.1841 |
4.8431 |
3.0718 |
3.8333 |
1.7719 |
5.1485 |
4.6678 |
2.3633 |
3.2104 |
3.1517 |
1.7648 |
2.6641 |
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Maximum atom distance is 6.4123Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.260 |
|
C2 |
S5 |
C6 |
103.319 |
|
C3 |
C6 |
C4 |
112.360 |
|
C3 |
C6 |
S5 |
112.914 |
|
C4 |
C6 |
S5 |
112.914 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.144 |
|
C1 |
C2 |
H14 |
110.144 |
|
C2 |
C1 |
H7 |
110.098 |
|
C2 |
C1 |
H11 |
111.216 |
|
C2 |
C1 |
H12 |
111.216 |
|
C3 |
C6 |
H8 |
108.449 |
|
C4 |
C6 |
H8 |
108.449 |
|
S5 |
C2 |
H13 |
109.567 |
|
S5 |
C2 |
H14 |
109.567 |
|
S5 |
C6 |
H8 |
100.961 |
|
C6 |
C3 |
H9 |
111.293 |
|
C6 |
C3 |
H15 |
110.142 |
|
C6 |
C3 |
H17 |
111.419 |
|
C6 |
C4 |
H10 |
111.293 |
|
C6 |
C4 |
H16 |
110.142 |
|
C6 |
C4 |
H18 |
111.419 |
|
H7 |
C1 |
H11 |
108.070 |
|
H7 |
C1 |
H12 |
108.070 |
|
H9 |
C3 |
H15 |
108.406 |
|
H9 |
C3 |
H17 |
108.166 |
|
H10 |
C4 |
H16 |
108.406 |
|
H10 |
C4 |
H18 |
108.166 |
|
H11 |
C1 |
H12 |
108.051 |
|
H13 |
C2 |
H14 |
108.142 |
|
H15 |
C3 |
H17 |
107.272 |
|
H16 |
C4 |
H18 |
107.272 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.