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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 (Butane, 1-(methylthio)-)
1A' CS
1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-3.0506 |
-1.9000 |
0.0000 |
|
3.5936 |
0.0463 |
0.0000 |
| C2 |
-2.2855 |
-0.5589 |
0.0000 |
|
2.2447 |
-0.7051 |
0.0000 |
| C3 |
2.4829 |
2.0360 |
0.0000 |
|
-3.1783 |
-0.4565 |
0.0000 |
| S4 |
1.8794 |
0.2337 |
0.0000 |
|
-1.7289 |
0.7730 |
0.0000 |
| C5 |
0.0000 |
0.5670 |
0.0000 |
|
-0.2935 |
-0.4851 |
0.0000 |
| C6 |
-0.7533 |
-0.7703 |
0.0000 |
|
1.0433 |
0.2690 |
0.0000 |
| H7 |
3.5727 |
1.9918 |
0.0000 |
|
-4.0878 |
0.1455 |
0.0000 |
| H8 |
-4.1334 |
-1.7341 |
0.0000 |
|
4.4341 |
-0.6563 |
0.0000 |
| H9 |
-2.7936 |
-2.4895 |
0.8877 |
|
3.6789 |
0.6837 |
0.8877 |
| H10 |
-2.7936 |
-2.4895 |
-0.8877 |
|
3.6789 |
0.6837 |
-0.8877 |
| H11 |
-2.5686 |
0.0268 |
0.8842 |
|
2.1837 |
-1.3528 |
0.8842 |
| H12 |
-2.5686 |
0.0268 |
-0.8842 |
|
2.1837 |
-1.3528 |
-0.8842 |
| H13 |
2.1285 |
2.5428 |
0.8990 |
|
-3.1375 |
-1.0736 |
0.8990 |
| H14 |
2.1285 |
2.5428 |
-0.8990 |
|
-3.1375 |
-1.0736 |
-0.8990 |
| H15 |
-0.4656 |
-1.3504 |
-0.8854 |
|
1.0974 |
0.9143 |
-0.8854 |
| H16 |
-0.4656 |
-1.3504 |
0.8854 |
|
1.0974 |
0.9143 |
0.8854 |
| H17 |
-0.2359 |
1.1505 |
-0.8941 |
|
-0.3938 |
-1.1064 |
-0.8941 |
| H18 |
-0.2359 |
1.1505 |
0.8941 |
|
-0.3938 |
-1.1064 |
0.8941 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5440 |
6.7906 |
5.3719 |
3.9233 |
2.5601 |
7.6821 |
1.0955 |
1.0962 |
1.0962 |
2.1741 |
2.1741 |
6.8826 |
6.8826 |
2.7872 |
2.7872 |
4.2459 |
4.2459 |
| C2 |
1.5440 |
| 5.4288 |
4.2397 |
2.5478 |
1.5467 |
6.3894 |
2.1899 |
2.1848 |
2.1848 |
1.0978 |
1.0978 |
5.4692 |
5.4692 |
2.1732 |
2.1732 |
2.8147 |
2.8147 |
| C3 |
6.7906 |
5.4288 |
| 1.9007 |
2.8850 |
4.2835 |
1.0907 |
7.6151 |
7.0078 |
7.0078 |
5.5079 |
5.5079 |
1.0912 |
1.0912 |
4.5766 |
4.5766 |
2.9959 |
2.9959 |
| S4 |
5.3719 |
4.2397 |
1.9007 |
| 1.9087 |
2.8176 |
2.4409 |
6.3266 |
5.4809 |
5.4809 |
4.5398 |
4.5398 |
2.4904 |
2.4904 |
2.9651 |
2.9651 |
2.4727 |
2.4727 |
| C5 |
3.9233 |
2.5478 |
2.8850 |
1.9087 |
|
1.5348 |
3.8463 |
4.7307 |
4.2349 |
4.2349 |
2.7698 |
2.7698 |
3.0402 |
3.0402 |
2.1626 |
2.1626 |
1.0934 |
1.0934 |
| C6 |
2.5601 |
1.5467 |
4.2835 |
2.8176 |
1.5348 |
| 5.1326 |
3.5148 |
2.8119 |
2.8119 |
2.1709 |
2.1709 |
4.4821 |
4.4821 |
1.0969 |
1.0969 |
2.1810 |
2.1810 |
| H7 |
7.6821 |
6.3894 |
1.0907 |
2.4409 |
3.8463 |
5.1326 |
| 8.5595 |
7.8358 |
7.8358 |
6.5084 |
6.5084 |
1.7882 |
1.7882 |
5.3162 |
5.3162 |
4.0016 |
4.0016 |
| H8 |
1.0955 |
2.1899 |
7.6151 |
6.3266 |
4.7307 |
3.5148 |
8.5595 |
| 1.7760 |
1.7760 |
2.5162 |
2.5162 |
7.6362 |
7.6362 |
3.7926 |
3.7926 |
4.9306 |
4.9306 |
| H9 |
1.0962 |
2.1848 |
7.0078 |
5.4809 |
4.2349 |
2.8119 |
7.8358 |
1.7760 |
| 1.7755 |
2.5264 |
3.0859 |
7.0393 |
7.2625 |
3.1403 |
2.5917 |
4.7923 |
4.4487 |
| H10 |
1.0962 |
2.1848 |
7.0078 |
5.4809 |
4.2349 |
2.8119 |
7.8358 |
1.7760 |
1.7755 |
| 3.0859 |
2.5264 |
7.2625 |
7.0393 |
2.5917 |
3.1403 |
4.4487 |
4.7923 |
| H11 |
2.1741 |
1.0978 |
5.5079 |
4.5398 |
2.7698 |
2.1709 |
6.5084 |
2.5162 |
2.5264 |
3.0859 |
| 1.7685 |
5.3286 |
5.6190 |
3.0743 |
2.5139 |
3.1412 |
2.5893 |
| H12 |
2.1741 |
1.0978 |
5.5079 |
4.5398 |
2.7698 |
2.1709 |
6.5084 |
2.5162 |
3.0859 |
2.5264 |
1.7685 |
| 5.6190 |
5.3286 |
2.5139 |
3.0743 |
2.5893 |
3.1412 |
| H13 |
6.8826 |
5.4692 |
1.0912 |
2.4904 |
3.0402 |
4.4821 |
1.7882 |
7.6362 |
7.0393 |
7.2625 |
5.3286 |
5.6190 |
| 1.7979 |
5.0070 |
4.6783 |
3.2778 |
2.7439 |
| H14 |
6.8826 |
5.4692 |
1.0912 |
2.4904 |
3.0402 |
4.4821 |
1.7882 |
7.6362 |
7.2625 |
7.0393 |
5.6190 |
5.3286 |
1.7979 |
| 4.6783 |
5.0070 |
2.7439 |
3.2778 |
| H15 |
2.7872 |
2.1732 |
4.5766 |
2.9651 |
2.1626 |
1.0969 |
5.3162 |
3.7926 |
3.1403 |
2.5917 |
3.0743 |
2.5139 |
5.0070 |
4.6783 |
| 1.7708 |
2.5114 |
3.0780 |
| H16 |
2.7872 |
2.1732 |
4.5766 |
2.9651 |
2.1626 |
1.0969 |
5.3162 |
3.7926 |
2.5917 |
3.1403 |
2.5139 |
3.0743 |
4.6783 |
5.0070 |
1.7708 |
| 3.0780 |
2.5114 |
| H17 |
4.2459 |
2.8147 |
2.9959 |
2.4727 |
1.0934 |
2.1810 |
4.0016 |
4.9306 |
4.7923 |
4.4487 |
3.1412 |
2.5893 |
3.2778 |
2.7439 |
2.5114 |
3.0780 |
| 1.7883 |
| H18 |
4.2459 |
2.8147 |
2.9959 |
2.4727 |
1.0934 |
2.1810 |
4.0016 |
4.9306 |
4.4487 |
4.7923 |
2.5893 |
3.1412 |
2.7439 |
3.2778 |
3.0780 |
2.5114 |
1.7883 |
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Maximum atom distance is 8.5595Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
111.849 |
|
C2 |
C6 |
C5 |
111.539 |
|
C3 |
S4 |
C5 |
98.459 |
|
S4 |
C5 |
C6 |
109.338 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.613 |
|
C1 |
C2 |
H12 |
109.613 |
|
C2 |
C1 |
H8 |
110.989 |
|
C2 |
C1 |
H9 |
110.543 |
|
C2 |
C1 |
H10 |
110.543 |
|
C2 |
C6 |
H15 |
109.397 |
|
C2 |
C6 |
H16 |
109.397 |
|
S4 |
C3 |
H7 |
106.193 |
|
S4 |
C3 |
H13 |
109.712 |
|
S4 |
C3 |
H14 |
109.712 |
|
S4 |
C5 |
H17 |
107.795 |
|
S4 |
C5 |
H18 |
107.795 |
|
C5 |
C6 |
H15 |
109.391 |
|
C5 |
C6 |
H16 |
109.391 |
|
C6 |
C2 |
H11 |
109.172 |
|
C6 |
C2 |
H12 |
109.172 |
|
C6 |
C5 |
H17 |
111.044 |
|
C6 |
C5 |
H18 |
111.044 |
|
H7 |
C3 |
H13 |
110.083 |
|
H7 |
C3 |
H14 |
110.083 |
|
H8 |
C1 |
H9 |
108.255 |
|
H8 |
C1 |
H10 |
108.255 |
|
H9 |
C1 |
H10 |
108.160 |
|
H11 |
C2 |
H12 |
107.313 |
|
H13 |
C3 |
H14 |
110.946 |
|
H15 |
C6 |
H16 |
107.643 |
|
H17 |
C5 |
H18 |
109.713 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.