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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.9046 |
-2.0776 |
0.0000 |
|
-3.5615 |
-0.2616 |
0.0000 |
| C2 |
-2.2149 |
-0.7084 |
0.0000 |
|
-2.2599 |
0.5483 |
0.0000 |
| C3 |
2.3146 |
2.1367 |
0.0000 |
|
3.0886 |
0.6193 |
0.0000 |
| S4 |
1.8279 |
0.3752 |
0.0000 |
|
1.7560 |
-0.6313 |
0.0000 |
| C5 |
0.0000 |
0.5596 |
0.0000 |
|
0.2913 |
0.4777 |
0.0000 |
| C6 |
-0.6822 |
-0.8110 |
0.0000 |
|
-1.0047 |
-0.3372 |
0.0000 |
| H7 |
3.4067 |
2.1666 |
0.0000 |
|
4.0366 |
0.0763 |
0.0000 |
| H8 |
-3.9950 |
-1.9742 |
0.0000 |
|
-4.4386 |
0.3943 |
0.0000 |
| H9 |
-2.6251 |
-2.6618 |
0.8846 |
|
-3.6270 |
-0.9060 |
0.8846 |
| H10 |
-2.6251 |
-2.6618 |
-0.8846 |
|
-3.6270 |
-0.9060 |
-0.8846 |
| H11 |
-2.5406 |
-0.1348 |
0.8786 |
|
-2.2393 |
1.2076 |
0.8786 |
| H12 |
-2.5406 |
-0.1348 |
-0.8786 |
|
-2.2393 |
1.2076 |
-0.8786 |
| H13 |
1.9487 |
2.6493 |
0.8946 |
|
3.0431 |
1.2474 |
0.8946 |
| H14 |
1.9487 |
2.6493 |
-0.8946 |
|
3.0431 |
1.2474 |
-0.8946 |
| H15 |
-0.3543 |
-1.3802 |
-0.8798 |
|
-1.0210 |
-0.9939 |
-0.8798 |
| H16 |
-0.3543 |
-1.3802 |
0.8798 |
|
-1.0210 |
-0.9939 |
0.8798 |
| H17 |
-0.2965 |
1.1321 |
-0.8871 |
|
0.3362 |
1.1210 |
-0.8871 |
| H18 |
-0.2965 |
1.1321 |
0.8871 |
|
0.3362 |
1.1210 |
0.8871 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5330 |
6.7082 |
5.3303 |
3.9231 |
2.5579 |
7.6056 |
1.0953 |
1.0963 |
1.0963 |
2.1630 |
2.1630 |
6.8336 |
6.8336 |
2.7865 |
2.7865 |
4.2298 |
4.2298 |
| C2 |
1.5330 |
| 5.3489 |
4.1855 |
2.5522 |
1.5361 |
6.3142 |
2.1842 |
2.1832 |
2.1832 |
1.0987 |
1.0987 |
5.4232 |
5.4232 |
2.1650 |
2.1650 |
2.8027 |
2.8027 |
| C3 |
6.7082 |
5.3489 |
| 1.8275 |
2.8008 |
4.2035 |
1.0925 |
7.5306 |
6.9432 |
6.9432 |
5.4318 |
5.4318 |
1.0941 |
1.0941 |
4.5017 |
4.5017 |
2.9350 |
2.9350 |
| S4 |
5.3303 |
4.1855 |
1.8275 |
| 1.8372 |
2.7763 |
2.3879 |
6.2789 |
5.4621 |
5.4621 |
4.4851 |
4.4851 |
2.4468 |
2.4468 |
2.9355 |
2.9355 |
2.4235 |
2.4235 |
| C5 |
3.9231 |
2.5522 |
2.8008 |
1.8372 |
|
1.5310 |
3.7667 |
4.7307 |
4.2486 |
4.2486 |
2.7765 |
2.7765 |
2.9942 |
2.9942 |
2.1592 |
2.1592 |
1.0967 |
1.0967 |
| C6 |
2.5579 |
1.5361 |
4.2035 |
2.7763 |
1.5310 |
| 5.0582 |
3.5110 |
2.8253 |
2.8253 |
2.1640 |
2.1640 |
4.4380 |
4.4380 |
1.0980 |
1.0980 |
2.1706 |
2.1706 |
| H7 |
7.6056 |
6.3142 |
1.0925 |
2.3879 |
3.7667 |
5.0582 |
| 8.4812 |
7.7768 |
7.7768 |
6.4373 |
6.4373 |
1.7773 |
1.7773 |
5.2439 |
5.2439 |
3.9460 |
3.9460 |
| H8 |
1.0953 |
2.1842 |
7.5306 |
6.2789 |
4.7307 |
3.5110 |
8.4812 |
| 1.7697 |
1.7697 |
2.5041 |
2.5041 |
7.5832 |
7.5832 |
3.7923 |
3.7923 |
4.9106 |
4.9106 |
| H9 |
1.0963 |
2.1832 |
6.9432 |
5.4621 |
4.2486 |
2.8253 |
7.7768 |
1.7697 |
| 1.7692 |
2.5284 |
3.0825 |
7.0091 |
7.2314 |
3.1484 |
2.6075 |
4.7911 |
4.4515 |
| H10 |
1.0963 |
2.1832 |
6.9432 |
5.4621 |
4.2486 |
2.8253 |
7.7768 |
1.7697 |
1.7692 |
| 3.0825 |
2.5284 |
7.2314 |
7.0091 |
2.6075 |
3.1484 |
4.4515 |
4.7911 |
| H11 |
2.1630 |
1.0987 |
5.4318 |
4.4851 |
2.7765 |
2.1640 |
6.4373 |
2.5041 |
2.5284 |
3.0825 |
| 1.7572 |
5.2826 |
5.5723 |
3.0697 |
2.5161 |
3.1239 |
2.5770 |
| H12 |
2.1630 |
1.0987 |
5.4318 |
4.4851 |
2.7765 |
2.1640 |
6.4373 |
2.5041 |
3.0825 |
2.5284 |
1.7572 |
| 5.5723 |
5.2826 |
2.5161 |
3.0697 |
2.5770 |
3.1239 |
| H13 |
6.8336 |
5.4232 |
1.0941 |
2.4468 |
2.9942 |
4.4380 |
1.7773 |
7.5832 |
7.0091 |
7.2314 |
5.2826 |
5.5723 |
| 1.7892 |
4.9688 |
4.6412 |
3.2431 |
2.7098 |
| H14 |
6.8336 |
5.4232 |
1.0941 |
2.4468 |
2.9942 |
4.4380 |
1.7773 |
7.5832 |
7.2314 |
7.0091 |
5.5723 |
5.2826 |
1.7892 |
| 4.6412 |
4.9688 |
2.7098 |
3.2431 |
| H15 |
2.7865 |
2.1650 |
4.5017 |
2.9355 |
2.1592 |
1.0980 |
5.2439 |
3.7923 |
3.1484 |
2.6075 |
3.0697 |
2.5161 |
4.9688 |
4.6412 |
| 1.7597 |
2.5130 |
3.0720 |
| H16 |
2.7865 |
2.1650 |
4.5017 |
2.9355 |
2.1592 |
1.0980 |
5.2439 |
3.7923 |
2.6075 |
3.1484 |
2.5161 |
3.0697 |
4.6412 |
4.9688 |
1.7597 |
| 3.0720 |
2.5130 |
| H17 |
4.2298 |
2.8027 |
2.9350 |
2.4235 |
1.0967 |
2.1706 |
3.9460 |
4.9106 |
4.7911 |
4.4515 |
3.1239 |
2.5770 |
3.2431 |
2.7098 |
2.5130 |
3.0720 |
| 1.7743 |
| H18 |
4.2298 |
2.8027 |
2.9350 |
2.4235 |
1.0967 |
2.1706 |
3.9460 |
4.9106 |
4.4515 |
4.7911 |
2.5770 |
3.1239 |
2.7098 |
3.2431 |
3.0720 |
2.5130 |
1.7743 |
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Maximum atom distance is 8.4812Å
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 |
112.634 |
|
C3 |
S4 |
C5 |
99.684 |
|
S4 |
C5 |
C6 |
110.702 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.447 |
|
C1 |
C2 |
H12 |
109.447 |
|
C2 |
C1 |
H8 |
111.317 |
|
C2 |
C1 |
H9 |
111.176 |
|
C2 |
C1 |
H10 |
111.176 |
|
C2 |
C6 |
H15 |
109.428 |
|
C2 |
C6 |
H16 |
109.428 |
|
S4 |
C3 |
H7 |
107.015 |
|
S4 |
C3 |
H13 |
111.259 |
|
S4 |
C3 |
H14 |
111.259 |
|
S4 |
C5 |
H17 |
108.748 |
|
S4 |
C5 |
H18 |
108.748 |
|
C5 |
C6 |
H15 |
109.327 |
|
C5 |
C6 |
H16 |
109.327 |
|
C6 |
C2 |
H11 |
109.308 |
|
C6 |
C2 |
H12 |
109.308 |
|
C6 |
C5 |
H17 |
110.297 |
|
C6 |
C5 |
H18 |
110.297 |
|
H7 |
C3 |
H13 |
108.749 |
|
H7 |
C3 |
H14 |
108.749 |
|
H8 |
C1 |
H9 |
107.705 |
|
H8 |
C1 |
H10 |
107.705 |
|
H9 |
C1 |
H10 |
107.582 |
|
H11 |
C2 |
H12 |
106.204 |
|
H13 |
C3 |
H14 |
109.710 |
|
H15 |
C6 |
H16 |
106.511 |
|
H17 |
C5 |
H18 |
107.979 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.