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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 (Butane, 1-(methylthio)-)
1A' CS
1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.9334 |
-2.0749 |
0.0000 |
|
3.5817 |
0.2854 |
0.0000 |
| C2 |
-2.2325 |
-0.7011 |
0.0000 |
|
2.2774 |
-0.5376 |
0.0000 |
| C3 |
2.3415 |
2.1373 |
0.0000 |
|
-3.1047 |
-0.6414 |
0.0000 |
| S4 |
1.8411 |
0.3674 |
0.0000 |
|
-1.7705 |
0.6246 |
0.0000 |
| C5 |
0.0000 |
0.5645 |
0.0000 |
|
-0.2883 |
-0.4853 |
0.0000 |
| C6 |
-0.6906 |
-0.8123 |
0.0000 |
|
1.0086 |
0.3456 |
0.0000 |
| H7 |
3.4400 |
2.1557 |
0.0000 |
|
-4.0585 |
-0.0962 |
0.0000 |
| H8 |
-4.0291 |
-1.9649 |
0.0000 |
|
4.4675 |
-0.3688 |
0.0000 |
| H9 |
-2.6557 |
-2.6647 |
0.8891 |
|
3.6443 |
0.9343 |
0.8891 |
| H10 |
-2.6557 |
-2.6647 |
-0.8891 |
|
3.6443 |
0.9343 |
-0.8891 |
| H11 |
-2.5567 |
-0.1212 |
0.8829 |
|
2.2600 |
-1.2018 |
0.8829 |
| H12 |
-2.5567 |
-0.1212 |
-0.8829 |
|
2.2600 |
-1.2018 |
-0.8829 |
| H13 |
1.9757 |
2.6533 |
0.9000 |
|
-3.0539 |
-1.2718 |
0.9000 |
| H14 |
1.9757 |
2.6533 |
-0.9000 |
|
-3.0539 |
-1.2718 |
-0.9000 |
| H15 |
-0.3621 |
-1.3864 |
-0.8841 |
|
1.0195 |
1.0070 |
-0.8841 |
| H16 |
-0.3621 |
-1.3864 |
0.8841 |
|
1.0195 |
1.0070 |
0.8841 |
| H17 |
-0.2907 |
1.1442 |
-0.8918 |
|
-0.3346 |
-1.1322 |
-0.8918 |
| H18 |
-0.2907 |
1.1442 |
0.8918 |
|
-0.3346 |
-1.1322 |
0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5423 |
6.7503 |
5.3629 |
3.9460 |
2.5738 |
7.6497 |
1.1013 |
1.1025 |
1.1025 |
2.1768 |
2.1768 |
6.8750 |
6.8750 |
2.8048 |
2.8048 |
4.2593 |
4.2593 |
| C2 |
1.5423 |
| 5.3831 |
4.2114 |
2.5663 |
1.5459 |
6.3512 |
2.1966 |
2.1967 |
2.1967 |
1.1050 |
1.1050 |
5.4563 |
5.4563 |
2.1794 |
2.1794 |
2.8233 |
2.8233 |
| C3 |
6.7503 |
5.3831 |
| 1.8393 |
2.8207 |
4.2300 |
1.0986 |
7.5772 |
6.9873 |
6.9873 |
5.4656 |
5.4656 |
1.1001 |
1.1001 |
4.5285 |
4.5285 |
2.9513 |
2.9513 |
| S4 |
5.3629 |
4.2114 |
1.8393 |
| 1.8516 |
2.7930 |
2.3989 |
6.3166 |
5.4960 |
5.4960 |
4.5121 |
4.5121 |
2.4604 |
2.4604 |
2.9515 |
2.9515 |
2.4379 |
2.4379 |
| C5 |
3.9460 |
2.5663 |
2.8207 |
1.8516 |
|
1.5402 |
3.7902 |
4.7573 |
4.2745 |
4.2745 |
2.7905 |
2.7905 |
3.0128 |
3.0128 |
2.1723 |
2.1723 |
1.1027 |
1.1027 |
| C6 |
2.5738 |
1.5459 |
4.2300 |
2.7930 |
1.5402 |
| 5.0863 |
3.5320 |
2.8432 |
2.8432 |
2.1771 |
2.1771 |
4.4642 |
4.4642 |
1.1042 |
1.1042 |
2.1870 |
2.1870 |
| H7 |
7.6497 |
6.3512 |
1.0986 |
2.3989 |
3.7902 |
5.0863 |
| 8.5304 |
7.8221 |
7.8221 |
6.4749 |
6.4749 |
1.7893 |
1.7893 |
5.2711 |
5.2711 |
3.9669 |
3.9669 |
| H8 |
1.1013 |
2.1966 |
7.5772 |
6.3166 |
4.7573 |
3.5320 |
8.5304 |
| 1.7794 |
1.7794 |
2.5193 |
2.5193 |
7.6287 |
7.6287 |
3.8162 |
3.8162 |
4.9435 |
4.9435 |
| H9 |
1.1025 |
2.1967 |
6.9873 |
5.4960 |
4.2745 |
2.8432 |
7.8221 |
1.7794 |
| 1.7781 |
2.5454 |
3.1015 |
7.0521 |
7.2755 |
3.1684 |
2.6258 |
4.8242 |
4.4835 |
| H10 |
1.1025 |
2.1967 |
6.9873 |
5.4960 |
4.2745 |
2.8432 |
7.8221 |
1.7794 |
1.7781 |
| 3.1015 |
2.5454 |
7.2755 |
7.0521 |
2.6258 |
3.1684 |
4.4835 |
4.8242 |
| H11 |
2.1768 |
1.1050 |
5.4656 |
4.5121 |
2.7905 |
2.1771 |
6.4749 |
2.5193 |
2.5454 |
3.1015 |
| 1.7659 |
5.3143 |
5.6054 |
3.0886 |
2.5333 |
3.1442 |
2.5955 |
| H12 |
2.1768 |
1.1050 |
5.4656 |
4.5121 |
2.7905 |
2.1771 |
6.4749 |
2.5193 |
3.1015 |
2.5454 |
1.7659 |
| 5.6054 |
5.3143 |
2.5333 |
3.0886 |
2.5955 |
3.1442 |
| H13 |
6.8750 |
5.4563 |
1.1001 |
2.4604 |
3.0128 |
4.4642 |
1.7893 |
7.6287 |
7.0521 |
7.2755 |
5.3143 |
5.6054 |
| 1.8001 |
4.9968 |
4.6675 |
3.2596 |
2.7229 |
| H14 |
6.8750 |
5.4563 |
1.1001 |
2.4604 |
3.0128 |
4.4642 |
1.7893 |
7.6287 |
7.2755 |
7.0521 |
5.6054 |
5.3143 |
1.8001 |
| 4.6675 |
4.9968 |
2.7229 |
3.2596 |
| H15 |
2.8048 |
2.1794 |
4.5285 |
2.9515 |
2.1723 |
1.1042 |
5.2711 |
3.8162 |
3.1684 |
2.6258 |
3.0886 |
2.5333 |
4.9968 |
4.6675 |
| 1.7682 |
2.5317 |
3.0925 |
| H16 |
2.8048 |
2.1794 |
4.5285 |
2.9515 |
2.1723 |
1.1042 |
5.2711 |
3.8162 |
2.6258 |
3.1684 |
2.5333 |
3.0886 |
4.6675 |
4.9968 |
1.7682 |
| 3.0925 |
2.5317 |
| H17 |
4.2593 |
2.8233 |
2.9513 |
2.4379 |
1.1027 |
2.1870 |
3.9669 |
4.9435 |
4.8242 |
4.4835 |
3.1442 |
2.5955 |
3.2596 |
2.7229 |
2.5317 |
3.0925 |
| 1.7836 |
| H18 |
4.2593 |
2.8233 |
2.9513 |
2.4379 |
1.1027 |
2.1870 |
3.9669 |
4.9435 |
4.4835 |
4.8242 |
2.5955 |
3.1442 |
2.7229 |
3.2596 |
3.0925 |
2.5317 |
1.7836 |
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Maximum atom distance is 8.5304Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.907 |
|
C2 |
C6 |
C5 |
112.516 |
|
C3 |
S4 |
C5 |
99.677 |
|
S4 |
C5 |
C6 |
110.529 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.519 |
|
C1 |
C2 |
H12 |
109.519 |
|
C2 |
C1 |
H8 |
111.298 |
|
C2 |
C1 |
H9 |
111.230 |
|
C2 |
C1 |
H10 |
111.230 |
|
C2 |
C6 |
H15 |
109.518 |
|
C2 |
C6 |
H16 |
109.518 |
|
S4 |
C3 |
H7 |
106.749 |
|
S4 |
C3 |
H13 |
111.159 |
|
S4 |
C3 |
H14 |
111.159 |
|
S4 |
C5 |
H17 |
108.548 |
|
S4 |
C5 |
H18 |
108.548 |
|
C5 |
C6 |
H15 |
109.356 |
|
C5 |
C6 |
H16 |
109.356 |
|
C6 |
C2 |
H11 |
109.294 |
|
C6 |
C2 |
H12 |
109.294 |
|
C6 |
C5 |
H17 |
110.596 |
|
C6 |
C5 |
H18 |
110.596 |
|
H7 |
C3 |
H13 |
108.939 |
|
H7 |
C3 |
H14 |
108.939 |
|
H8 |
C1 |
H9 |
107.698 |
|
H8 |
C1 |
H10 |
107.698 |
|
H9 |
C1 |
H10 |
107.501 |
|
H11 |
C2 |
H12 |
106.078 |
|
H13 |
C3 |
H14 |
109.804 |
|
H15 |
C6 |
H16 |
106.390 |
|
H17 |
C5 |
H18 |
107.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.