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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
TPSSh/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8942 |
-2.0780 |
0.0000 |
|
3.5539 |
0.2530 |
0.0000 |
| C2 |
-2.2085 |
-0.7059 |
0.0000 |
|
2.2509 |
-0.5562 |
0.0000 |
| C3 |
2.3058 |
2.1307 |
0.0000 |
|
-3.0804 |
-0.6062 |
0.0000 |
| S4 |
1.8204 |
0.3761 |
0.0000 |
|
-1.7475 |
0.6337 |
0.0000 |
| C5 |
0.0000 |
0.5634 |
0.0000 |
|
-0.2953 |
-0.4798 |
0.0000 |
| C6 |
-0.6754 |
-0.8125 |
0.0000 |
|
1.0010 |
0.3380 |
0.0000 |
| H7 |
3.3985 |
2.1596 |
0.0000 |
|
-4.0262 |
-0.0582 |
0.0000 |
| H8 |
-3.9852 |
-1.9749 |
0.0000 |
|
4.4291 |
-0.4066 |
0.0000 |
| H9 |
-2.6117 |
-2.6599 |
0.8856 |
|
3.6183 |
0.8966 |
0.8856 |
| H10 |
-2.6117 |
-2.6599 |
-0.8856 |
|
3.6183 |
0.8966 |
-0.8856 |
| H11 |
-2.5337 |
-0.1341 |
0.8801 |
|
2.2281 |
-1.2137 |
0.8801 |
| H12 |
-2.5337 |
-0.1341 |
-0.8801 |
|
2.2281 |
-1.2137 |
-0.8801 |
| H13 |
1.9404 |
2.6451 |
0.8949 |
|
-3.0389 |
-1.2359 |
0.8949 |
| H14 |
1.9404 |
2.6451 |
-0.8949 |
|
-3.0389 |
-1.2359 |
-0.8949 |
| H15 |
-0.3463 |
-1.3787 |
-0.8813 |
|
1.0174 |
0.9927 |
-0.8813 |
| H16 |
-0.3463 |
-1.3787 |
0.8813 |
|
1.0174 |
0.9927 |
0.8813 |
| H17 |
-0.3016 |
1.1331 |
-0.8880 |
|
-0.3370 |
-1.1231 |
-0.8880 |
| H18 |
-0.3016 |
1.1331 |
0.8880 |
|
-0.3370 |
-1.1231 |
0.8880 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5338 |
6.6897 |
5.3151 |
3.9183 |
2.5543 |
7.5865 |
1.0959 |
1.0967 |
1.0967 |
2.1641 |
2.1641 |
6.8178 |
6.8178 |
2.7852 |
2.7852 |
4.2215 |
4.2215 |
| C2 |
1.5338 |
| 5.3315 |
4.1717 |
2.5473 |
1.5368 |
6.2968 |
2.1833 |
2.1828 |
2.1828 |
1.0988 |
1.0988 |
5.4078 |
5.4078 |
2.1673 |
2.1673 |
2.7941 |
2.7941 |
| C3 |
6.6897 |
5.3315 |
| 1.8204 |
2.7880 |
4.1892 |
1.0931 |
7.5121 |
6.9220 |
6.9220 |
5.4152 |
5.4152 |
1.0950 |
1.0950 |
4.4861 |
4.4861 |
2.9295 |
2.9295 |
| S4 |
5.3151 |
4.1717 |
1.8204 |
| 1.8300 |
2.7644 |
2.3814 |
6.2636 |
5.4447 |
5.4447 |
4.4713 |
4.4713 |
2.4421 |
2.4421 |
2.9241 |
2.9241 |
2.4217 |
2.4217 |
| C5 |
3.9183 |
2.5473 |
2.7880 |
1.8300 |
|
1.5327 |
3.7546 |
4.7249 |
4.2420 |
4.2420 |
2.7714 |
2.7714 |
2.9833 |
2.9833 |
2.1606 |
2.1606 |
1.0973 |
1.0973 |
| C6 |
2.5543 |
1.5368 |
4.1892 |
2.7644 |
1.5327 |
| 5.0428 |
3.5080 |
2.8189 |
2.8189 |
2.1652 |
2.1652 |
4.4270 |
4.4270 |
1.0980 |
1.0980 |
2.1711 |
2.1711 |
| H7 |
7.5865 |
6.2968 |
1.0931 |
2.3814 |
3.7546 |
5.0428 |
| 8.4624 |
7.7546 |
7.7546 |
6.4207 |
6.4207 |
1.7784 |
1.7784 |
5.2268 |
5.2268 |
3.9412 |
3.9412 |
| H8 |
1.0959 |
2.1833 |
7.5121 |
6.2636 |
4.7249 |
3.5080 |
8.4624 |
| 1.7720 |
1.7720 |
2.5040 |
2.5040 |
7.5670 |
7.5670 |
3.7913 |
3.7913 |
4.9007 |
4.9007 |
| H9 |
1.0967 |
2.1828 |
6.9220 |
5.4447 |
4.2420 |
2.8189 |
7.7546 |
1.7720 |
| 1.7713 |
2.5270 |
3.0828 |
6.9903 |
7.2135 |
3.1457 |
2.6026 |
4.7821 |
4.4411 |
| H10 |
1.0967 |
2.1828 |
6.9220 |
5.4447 |
4.2420 |
2.8189 |
7.7546 |
1.7720 |
1.7713 |
| 3.0828 |
2.5270 |
7.2135 |
6.9903 |
2.6026 |
3.1457 |
4.4411 |
4.7821 |
| H11 |
2.1641 |
1.0988 |
5.4152 |
4.4713 |
2.7714 |
2.1652 |
6.4207 |
2.5040 |
2.5270 |
3.0828 |
| 1.7602 |
5.2671 |
5.5581 |
3.0719 |
2.5167 |
3.1168 |
2.5667 |
| H12 |
2.1641 |
1.0988 |
5.4152 |
4.4713 |
2.7714 |
2.1652 |
6.4207 |
2.5040 |
3.0828 |
2.5270 |
1.7602 |
| 5.5581 |
5.2671 |
2.5167 |
3.0719 |
2.5667 |
3.1168 |
| H13 |
6.8178 |
5.4078 |
1.0950 |
2.4421 |
2.9833 |
4.4270 |
1.7784 |
7.5670 |
6.9903 |
7.2135 |
5.2671 |
5.5581 |
| 1.7899 |
4.9573 |
4.6282 |
3.2391 |
2.7043 |
| H14 |
6.8178 |
5.4078 |
1.0950 |
2.4421 |
2.9833 |
4.4270 |
1.7784 |
7.5670 |
7.2135 |
6.9903 |
5.5581 |
5.2671 |
1.7899 |
| 4.6282 |
4.9573 |
2.7043 |
3.2391 |
| H15 |
2.7852 |
2.1673 |
4.4861 |
2.9241 |
2.1606 |
1.0980 |
5.2268 |
3.7913 |
3.1457 |
2.6026 |
3.0719 |
2.5167 |
4.9573 |
4.6282 |
| 1.7626 |
2.5122 |
3.0727 |
| H16 |
2.7852 |
2.1673 |
4.4861 |
2.9241 |
2.1606 |
1.0980 |
5.2268 |
3.7913 |
2.6026 |
3.1457 |
2.5167 |
3.0719 |
4.6282 |
4.9573 |
1.7626 |
| 3.0727 |
2.5122 |
| H17 |
4.2215 |
2.7941 |
2.9295 |
2.4217 |
1.0973 |
2.1711 |
3.9412 |
4.9007 |
4.7821 |
4.4411 |
3.1168 |
2.5667 |
3.2391 |
2.7043 |
2.5122 |
3.0727 |
| 1.7760 |
| H18 |
4.2215 |
2.7941 |
2.9295 |
2.4217 |
1.0973 |
2.1711 |
3.9412 |
4.9007 |
4.4411 |
4.7821 |
2.5667 |
3.1168 |
2.7043 |
3.2391 |
3.0727 |
2.5122 |
1.7760 |
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Maximum atom distance is 8.4624Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.576 |
|
C2 |
C6 |
C5 |
112.171 |
|
C3 |
S4 |
C5 |
99.589 |
|
S4 |
C5 |
C6 |
110.272 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.469 |
|
C1 |
C2 |
H12 |
109.469 |
|
C2 |
C1 |
H8 |
111.151 |
|
C2 |
C1 |
H9 |
111.067 |
|
C2 |
C1 |
H10 |
111.067 |
|
C2 |
C6 |
H15 |
109.559 |
|
C2 |
C6 |
H16 |
109.559 |
|
S4 |
C3 |
H7 |
106.978 |
|
S4 |
C3 |
H13 |
111.338 |
|
S4 |
C3 |
H14 |
111.338 |
|
S4 |
C5 |
H17 |
109.059 |
|
S4 |
C5 |
H18 |
109.059 |
|
C5 |
C6 |
H15 |
109.317 |
|
C5 |
C6 |
H16 |
109.317 |
|
C6 |
C2 |
H11 |
109.346 |
|
C6 |
C2 |
H12 |
109.346 |
|
C6 |
C5 |
H17 |
110.178 |
|
C6 |
C5 |
H18 |
110.178 |
|
H7 |
C3 |
H13 |
108.729 |
|
H7 |
C3 |
H14 |
108.729 |
|
H8 |
C1 |
H9 |
107.841 |
|
H8 |
C1 |
H10 |
107.841 |
|
H9 |
C1 |
H10 |
107.716 |
|
H11 |
C2 |
H12 |
106.448 |
|
H13 |
C3 |
H14 |
109.628 |
|
H15 |
C6 |
H16 |
106.768 |
|
H17 |
C5 |
H18 |
108.048 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.