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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7060 |
0.7299 |
0.0000 |
|
-2.5078 |
1.0164 |
0.7299 |
| C2 |
1.4395 |
-0.1194 |
0.0000 |
|
-1.3341 |
0.5407 |
-0.1194 |
| C3 |
-1.4483 |
-1.0406 |
1.2646 |
|
0.8672 |
-1.7160 |
-1.0406 |
| C4 |
-1.4483 |
-1.0406 |
-1.2646 |
|
1.8173 |
0.6280 |
-1.0406 |
| S5 |
0.0000 |
0.9841 |
0.0000 |
|
0.0000 |
0.0000 |
0.9841 |
| C6 |
-1.3947 |
-0.1904 |
0.0000 |
|
1.2926 |
-0.5239 |
-0.1904 |
| H7 |
3.5899 |
0.0877 |
0.0000 |
|
-3.3271 |
1.3484 |
0.0877 |
| H8 |
-2.2600 |
0.4828 |
0.0000 |
|
2.0945 |
-0.8489 |
0.4828 |
| H9 |
-1.4256 |
-0.4161 |
2.1594 |
|
0.5101 |
-2.5367 |
-0.4161 |
| H10 |
-1.4256 |
-0.4161 |
-2.1594 |
|
2.1323 |
1.4658 |
-0.4161 |
| H11 |
2.7499 |
1.3689 |
0.8841 |
|
-2.8806 |
0.2136 |
1.3689 |
| H12 |
2.7499 |
1.3689 |
-0.8841 |
|
-2.2165 |
1.8522 |
1.3689 |
| H13 |
1.4220 |
-0.7567 |
-0.8867 |
|
-0.9849 |
1.3559 |
-0.7567 |
| H14 |
1.4220 |
-0.7567 |
0.8867 |
|
-1.6510 |
-0.2876 |
-0.7567 |
| H15 |
-2.3669 |
-1.6352 |
1.2799 |
|
1.7129 |
-2.0752 |
-1.6352 |
| H16 |
-2.3669 |
-1.6352 |
-1.2799 |
|
2.6744 |
0.2971 |
-1.6352 |
| H17 |
-0.6068 |
-1.7359 |
1.3105 |
|
0.0701 |
-1.4424 |
-1.7359 |
| H18 |
-0.6068 |
-1.7359 |
-1.3105 |
|
1.0546 |
0.9866 |
-1.7359 |
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 |
4.6895 |
4.6895 |
2.7179 |
4.2027 |
1.0926 |
4.9721 |
4.8006 |
4.8006 |
1.0917 |
1.0917 |
2.1552 |
2.1552 |
5.7416 |
5.7416 |
4.3326 |
4.3326 |
| C2 |
1.5249 |
| 3.2844 |
3.2844 |
1.8139 |
2.8351 |
2.1604 |
3.7482 |
3.5999 |
3.5999 |
2.1711 |
2.1711 |
1.0921 |
1.0921 |
4.2924 |
4.2924 |
2.9185 |
2.9185 |
| C3 |
4.6895 |
3.2844 |
| 2.5293 |
2.7922 |
1.5248 |
5.3156 |
2.1398 |
1.0914 |
3.4805 |
4.8554 |
5.2960 |
3.5983 |
2.9090 |
1.0944 |
2.7699 |
1.0925 |
2.7969 |
| C4 |
4.6895 |
3.2844 |
2.5293 |
| 2.7922 |
1.5248 |
5.3156 |
2.1398 |
3.4805 |
1.0914 |
5.2960 |
4.8554 |
2.9090 |
3.5983 |
2.7699 |
1.0944 |
2.7969 |
1.0925 |
| S5 |
2.7179 |
1.8139 |
2.7922 |
2.7922 |
| 1.8234 |
3.7001 |
2.3149 |
2.9421 |
2.9421 |
2.9140 |
2.9140 |
2.4164 |
2.4164 |
3.7552 |
3.7552 |
3.0796 |
3.0796 |
| C6 |
4.2027 |
2.8351 |
1.5248 |
1.5248 |
1.8234 |
| 4.9924 |
1.0963 |
2.1713 |
2.1713 |
4.5156 |
4.5156 |
3.0069 |
3.0069 |
2.1612 |
2.1612 |
2.1741 |
2.1741 |
| H7 |
1.0926 |
2.1604 |
5.3156 |
5.3156 |
3.7001 |
4.9924 |
| 5.8632 |
5.4838 |
5.4838 |
1.7688 |
1.7688 |
2.4898 |
2.4898 |
6.3317 |
6.3317 |
4.7598 |
4.7598 |
| H8 |
4.9721 |
3.7482 |
2.1398 |
2.1398 |
2.3149 |
1.0963 |
5.8632 |
| 2.4834 |
2.4834 |
5.1638 |
5.1638 |
3.9849 |
3.9849 |
2.4770 |
2.4770 |
3.0615 |
3.0615 |
| H9 |
4.8006 |
3.5999 |
1.0914 |
3.4805 |
2.9421 |
2.1713 |
5.4838 |
2.4834 |
| 4.3187 |
4.7167 |
5.4666 |
4.1837 |
3.1376 |
1.7736 |
3.7684 |
1.7700 |
3.8016 |
| H10 |
4.8006 |
3.5999 |
3.4805 |
1.0914 |
2.9421 |
2.1713 |
5.4838 |
2.4834 |
4.3187 |
| 5.4666 |
4.7167 |
3.1376 |
4.1837 |
3.7684 |
1.7736 |
3.8016 |
1.7700 |
| H11 |
1.0917 |
2.1711 |
4.8554 |
5.2960 |
2.9140 |
4.5156 |
1.7688 |
5.1638 |
4.7167 |
5.4666 |
| 1.7681 |
3.0687 |
2.5063 |
5.9467 |
6.3158 |
4.5922 |
5.0718 |
| H12 |
1.0917 |
2.1711 |
5.2960 |
4.8554 |
2.9140 |
4.5156 |
1.7688 |
5.1638 |
5.4666 |
4.7167 |
1.7681 |
| 2.5063 |
3.0687 |
6.3158 |
5.9467 |
5.0718 |
4.5922 |
| H13 |
2.1552 |
1.0921 |
3.5983 |
2.9090 |
2.4164 |
3.0069 |
2.4898 |
3.9849 |
4.1837 |
3.1376 |
3.0687 |
2.5063 |
| 1.7734 |
4.4522 |
3.9093 |
3.1468 |
2.2923 |
| H14 |
2.1552 |
1.0921 |
2.9090 |
3.5983 |
2.4164 |
3.0069 |
2.4898 |
3.9849 |
3.1376 |
4.1837 |
2.5063 |
3.0687 |
1.7734 |
| 3.9093 |
4.4522 |
2.2923 |
3.1468 |
| H15 |
5.7416 |
4.2924 |
1.0944 |
2.7699 |
3.7552 |
2.1612 |
6.3317 |
2.4770 |
1.7736 |
3.7684 |
5.9467 |
6.3158 |
4.4522 |
3.9093 |
| 2.5598 |
1.7633 |
3.1334 |
| H16 |
5.7416 |
4.2924 |
2.7699 |
1.0944 |
3.7552 |
2.1612 |
6.3317 |
2.4770 |
3.7684 |
1.7736 |
6.3158 |
5.9467 |
3.9093 |
4.4522 |
2.5598 |
| 3.1334 |
1.7633 |
| H17 |
4.3326 |
2.9185 |
1.0925 |
2.7969 |
3.0796 |
2.1741 |
4.7598 |
3.0615 |
1.7700 |
3.8016 |
4.5922 |
5.0718 |
3.1468 |
2.2923 |
1.7633 |
3.1334 |
| 2.6209 |
| H18 |
4.3326 |
2.9185 |
2.7969 |
1.0925 |
3.0796 |
2.1741 |
4.7598 |
3.0615 |
3.8016 |
1.7700 |
5.0718 |
4.5922 |
2.2923 |
3.1468 |
3.1334 |
1.7633 |
2.6209 |
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Maximum atom distance is 6.3317Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
108.677 |
|
C2 |
S5 |
C6 |
102.424 |
|
C3 |
C6 |
C4 |
112.069 |
|
C3 |
C6 |
S5 |
112.707 |
|
C4 |
C6 |
S5 |
112.707 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.774 |
|
C1 |
C2 |
H14 |
109.774 |
|
C2 |
C1 |
H7 |
110.156 |
|
C2 |
C1 |
H11 |
111.065 |
|
C2 |
C1 |
H12 |
111.065 |
|
C3 |
C6 |
H8 |
108.342 |
|
C4 |
C6 |
H8 |
108.342 |
|
S5 |
C2 |
H13 |
110.019 |
|
S5 |
C2 |
H14 |
110.019 |
|
S5 |
C6 |
H8 |
102.013 |
|
C6 |
C3 |
H9 |
111.109 |
|
C6 |
C3 |
H15 |
110.121 |
|
C6 |
C3 |
H17 |
111.259 |
|
C6 |
C4 |
H10 |
111.109 |
|
C6 |
C4 |
H16 |
110.121 |
|
C6 |
C4 |
H18 |
111.259 |
|
H7 |
C1 |
H11 |
108.146 |
|
H7 |
C1 |
H12 |
108.146 |
|
H9 |
C3 |
H15 |
108.478 |
|
H9 |
C3 |
H17 |
108.285 |
|
H10 |
C4 |
H16 |
108.478 |
|
H10 |
C4 |
H18 |
108.285 |
|
H11 |
C1 |
H12 |
108.156 |
|
H13 |
C2 |
H14 |
108.571 |
|
H15 |
C3 |
H17 |
107.468 |
|
H16 |
C4 |
H18 |
107.468 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.