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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
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8751 |
-2.0880 |
0.0000 |
|
-0.1929 |
-3.5480 |
0.0000 |
| C2 |
-2.1965 |
-0.7186 |
0.0000 |
|
0.5887 |
-2.2348 |
0.0000 |
| C3 |
2.2896 |
2.1355 |
0.0000 |
|
0.5507 |
3.0821 |
0.0000 |
| S4 |
1.8102 |
0.3916 |
0.0000 |
|
-0.6537 |
1.7328 |
0.0000 |
| C5 |
0.0000 |
0.5570 |
0.0000 |
|
0.4678 |
0.3023 |
0.0000 |
| C6 |
-0.6690 |
-0.8168 |
0.0000 |
|
-0.3229 |
-1.0052 |
0.0000 |
| H7 |
3.3710 |
2.1754 |
0.0000 |
|
-0.0028 |
4.0120 |
0.0000 |
| H8 |
-3.9560 |
-1.9893 |
0.0000 |
|
0.4767 |
-4.4023 |
0.0000 |
| H9 |
-2.5950 |
-2.6641 |
0.8771 |
|
-0.8289 |
-3.6255 |
0.8771 |
| H10 |
-2.5950 |
-2.6641 |
-0.8771 |
|
-0.8289 |
-3.6255 |
-0.8771 |
| H11 |
-2.5222 |
-0.1543 |
0.8709 |
|
1.2395 |
-2.2020 |
0.8709 |
| H12 |
-2.5222 |
-0.1543 |
-0.8709 |
|
1.2395 |
-2.2020 |
-0.8709 |
| H13 |
1.9234 |
2.6423 |
0.8843 |
|
1.1751 |
3.0496 |
0.8843 |
| H14 |
1.9234 |
2.6423 |
-0.8843 |
|
1.1751 |
3.0496 |
-0.8843 |
| H15 |
-0.3409 |
-1.3766 |
-0.8718 |
|
-0.9711 |
-1.0335 |
-0.8718 |
| H16 |
-0.3409 |
-1.3766 |
0.8718 |
|
-0.9711 |
-1.0335 |
0.8718 |
| H17 |
-0.3013 |
1.1201 |
-0.8768 |
|
1.1043 |
0.3550 |
-0.8768 |
| H18 |
-0.3013 |
1.1201 |
0.8768 |
|
1.1043 |
0.3550 |
0.8768 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5283 |
6.6717 |
5.3009 |
3.9066 |
2.5461 |
7.5624 |
1.0854 |
1.0861 |
1.0861 |
2.1499 |
2.1499 |
6.7958 |
6.7958 |
2.7728 |
2.7728 |
4.2053 |
4.2053 |
| C2 |
1.5283 |
| 5.3170 |
4.1576 |
2.5400 |
1.5307 |
6.2747 |
2.1704 |
2.1710 |
2.1710 |
1.0877 |
1.0877 |
5.3899 |
5.3899 |
2.1532 |
2.1532 |
2.7823 |
2.7823 |
| C3 |
6.6717 |
5.3170 |
| 1.8087 |
2.7810 |
4.1796 |
1.0822 |
7.4848 |
6.9039 |
6.9039 |
5.3995 |
5.3995 |
1.0830 |
1.0830 |
4.4737 |
4.4737 |
2.9176 |
2.9176 |
| S4 |
5.3009 |
4.1576 |
1.8087 |
| 1.8177 |
2.7579 |
2.3703 |
6.2384 |
5.4325 |
5.4325 |
4.4526 |
4.4526 |
2.4208 |
2.4208 |
2.9178 |
2.9178 |
2.3995 |
2.3995 |
| C5 |
3.9066 |
2.5400 |
2.7810 |
1.8177 |
|
1.5280 |
3.7394 |
4.7046 |
4.2283 |
4.2283 |
2.7615 |
2.7615 |
2.9715 |
2.9715 |
2.1482 |
2.1482 |
1.0847 |
1.0847 |
| C6 |
2.5461 |
1.5307 |
4.1796 |
2.7579 |
1.5280 |
| 5.0274 |
3.4899 |
2.8092 |
2.8092 |
2.1522 |
2.1522 |
4.4122 |
4.4122 |
1.0868 |
1.0868 |
2.1577 |
2.1577 |
| H7 |
7.5624 |
6.2747 |
1.0822 |
2.3703 |
3.7394 |
5.0274 |
| 8.4280 |
7.7320 |
7.7320 |
6.3966 |
6.3966 |
1.7594 |
1.7594 |
5.2110 |
5.2110 |
3.9202 |
3.9202 |
| H8 |
1.0854 |
2.1704 |
7.4848 |
6.2384 |
4.7046 |
3.4899 |
8.4280 |
| 1.7542 |
1.7542 |
2.4863 |
2.4863 |
7.5367 |
7.5367 |
3.7689 |
3.7689 |
4.8779 |
4.8779 |
| H9 |
1.0861 |
2.1710 |
6.9039 |
5.4325 |
4.2283 |
2.8092 |
7.7320 |
1.7542 |
| 1.7542 |
2.5109 |
3.0594 |
6.9695 |
7.1886 |
3.1301 |
2.5959 |
4.7600 |
4.4251 |
| H10 |
1.0861 |
2.1710 |
6.9039 |
5.4325 |
4.2283 |
2.8092 |
7.7320 |
1.7542 |
1.7542 |
| 3.0594 |
2.5109 |
7.1886 |
6.9695 |
2.5959 |
3.1301 |
4.4251 |
4.7600 |
| H11 |
2.1499 |
1.0877 |
5.3995 |
4.4526 |
2.7615 |
2.1522 |
6.3966 |
2.4863 |
2.5109 |
3.0594 |
| 1.7419 |
5.2521 |
5.5376 |
3.0479 |
2.5005 |
3.1002 |
2.5606 |
| H12 |
2.1499 |
1.0877 |
5.3995 |
4.4526 |
2.7615 |
2.1522 |
6.3966 |
2.4863 |
3.0594 |
2.5109 |
1.7419 |
| 5.5376 |
5.2521 |
2.5005 |
3.0479 |
2.5606 |
3.1002 |
| H13 |
6.7958 |
5.3899 |
1.0830 |
2.4208 |
2.9715 |
4.4122 |
1.7594 |
7.5367 |
6.9695 |
7.1886 |
5.2521 |
5.5376 |
| 1.7685 |
4.9358 |
4.6129 |
3.2199 |
2.6956 |
| H14 |
6.7958 |
5.3899 |
1.0830 |
2.4208 |
2.9715 |
4.4122 |
1.7594 |
7.5367 |
7.1886 |
6.9695 |
5.5376 |
5.2521 |
1.7685 |
| 4.6129 |
4.9358 |
2.6956 |
3.2199 |
| H15 |
2.7728 |
2.1532 |
4.4737 |
2.9178 |
2.1482 |
1.0868 |
5.2110 |
3.7689 |
3.1301 |
2.5959 |
3.0479 |
2.5005 |
4.9358 |
4.6129 |
| 1.7437 |
2.4970 |
3.0484 |
| H16 |
2.7728 |
2.1532 |
4.4737 |
2.9178 |
2.1482 |
1.0868 |
5.2110 |
3.7689 |
2.5959 |
3.1301 |
2.5005 |
3.0479 |
4.6129 |
4.9358 |
1.7437 |
| 3.0484 |
2.4970 |
| H17 |
4.2053 |
2.7823 |
2.9176 |
2.3995 |
1.0847 |
2.1577 |
3.9202 |
4.8779 |
4.7600 |
4.4251 |
3.1002 |
2.5606 |
3.2199 |
2.6956 |
2.4970 |
3.0484 |
| 1.7535 |
| H18 |
4.2053 |
2.7823 |
2.9176 |
2.3995 |
1.0847 |
2.1577 |
3.9202 |
4.8779 |
4.4251 |
4.7600 |
2.5606 |
3.1002 |
2.6956 |
3.2199 |
3.0484 |
2.4970 |
1.7535 |
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Maximum atom distance is 8.4280Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.683 |
|
C2 |
C6 |
C5 |
112.285 |
|
C3 |
S4 |
C5 |
100.149 |
|
S4 |
C5 |
C6 |
110.743 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.384 |
|
C1 |
C2 |
H12 |
109.384 |
|
C2 |
C1 |
H8 |
111.147 |
|
C2 |
C1 |
H9 |
111.149 |
|
C2 |
C1 |
H10 |
111.149 |
|
C2 |
C6 |
H15 |
109.531 |
|
C2 |
C6 |
H16 |
109.531 |
|
S4 |
C3 |
H7 |
107.481 |
|
S4 |
C3 |
H13 |
111.198 |
|
S4 |
C3 |
H14 |
111.198 |
|
S4 |
C5 |
H17 |
108.896 |
|
S4 |
C5 |
H18 |
108.896 |
|
C5 |
C6 |
H15 |
109.325 |
|
C5 |
C6 |
H16 |
109.325 |
|
C6 |
C2 |
H11 |
109.400 |
|
C6 |
C2 |
H12 |
109.400 |
|
C6 |
C5 |
H17 |
110.191 |
|
C6 |
C5 |
H18 |
110.191 |
|
H7 |
C3 |
H13 |
108.701 |
|
H7 |
C3 |
H14 |
108.701 |
|
H8 |
C1 |
H9 |
107.761 |
|
H8 |
C1 |
H10 |
107.761 |
|
H9 |
C1 |
H10 |
107.709 |
|
H11 |
C2 |
H12 |
106.395 |
|
H13 |
C3 |
H14 |
109.478 |
|
H15 |
C6 |
H16 |
106.684 |
|
H17 |
C5 |
H18 |
107.858 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.