|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HSEh1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3138 |
-2.5174 |
0.0000 |
|
3.4098 |
0.2536 |
0.0000 |
| C2 |
-1.9239 |
-1.0316 |
0.0000 |
|
2.1090 |
-0.5635 |
0.0000 |
| C3 |
1.7856 |
2.2528 |
0.0000 |
|
-2.8435 |
-0.4219 |
0.0000 |
| S4 |
1.5165 |
0.7509 |
0.0000 |
|
-1.6199 |
0.4896 |
0.0000 |
| C5 |
0.0000 |
0.5894 |
0.0000 |
|
-0.4032 |
-0.4299 |
0.0000 |
| C6 |
-0.3988 |
-0.8918 |
0.0000 |
|
0.9009 |
0.3777 |
0.0000 |
| H7 |
2.8593 |
2.4488 |
0.0000 |
|
-3.7608 |
0.1696 |
0.0000 |
| H8 |
-3.4016 |
-2.6123 |
0.0000 |
|
4.2682 |
-0.4213 |
0.0000 |
| H9 |
-1.9101 |
-3.0130 |
0.8647 |
|
3.4543 |
0.8912 |
0.8647 |
| H10 |
-1.9101 |
-3.0130 |
-0.8647 |
|
3.4543 |
0.8912 |
-0.8647 |
| H11 |
-2.3307 |
-0.5638 |
0.8955 |
|
2.0858 |
-1.1830 |
0.8955 |
| H12 |
-2.3307 |
-0.5638 |
-0.8955 |
|
2.0858 |
-1.1830 |
-0.8955 |
| H13 |
1.3569 |
2.7337 |
0.9075 |
|
-2.8598 |
-1.0659 |
0.9075 |
| H14 |
1.3569 |
2.7337 |
-0.9075 |
|
-2.8598 |
-1.0659 |
-0.9075 |
| H15 |
0.0077 |
-1.3587 |
-0.8981 |
|
0.9238 |
0.9963 |
-0.8981 |
| H16 |
0.0077 |
-1.3587 |
0.8981 |
|
0.9238 |
0.9963 |
0.8981 |
| H17 |
-0.4322 |
1.0716 |
-0.8711 |
|
-0.4178 |
-1.0773 |
-0.8711 |
| H18 |
-0.4322 |
1.0716 |
0.8711 |
|
-0.4178 |
-1.0773 |
0.8711 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5361 |
6.2897 |
5.0352 |
3.8737 |
2.5119 |
7.1710 |
1.0920 |
1.0753 |
1.0753 |
2.1491 |
2.1491 |
6.4708 |
6.4708 |
2.7456 |
2.7456 |
4.1449 |
4.1449 |
| C2 |
1.5361 |
| 4.9546 |
3.8748 |
2.5157 |
1.5315 |
5.9154 |
2.1639 |
2.1619 |
2.1619 |
1.0891 |
1.0891 |
5.0759 |
5.0759 |
2.1551 |
2.1551 |
2.7216 |
2.7216 |
| C3 |
6.2897 |
4.9546 |
| 1.5258 |
2.4404 |
3.8289 |
1.0914 |
7.1117 |
6.4911 |
6.4911 |
5.0675 |
5.0675 |
1.1129 |
1.1129 |
4.1244 |
4.1244 |
2.6595 |
2.6595 |
| S4 |
5.0352 |
3.8748 |
1.5258 |
| 1.5251 |
2.5233 |
2.1647 |
5.9582 |
5.1630 |
5.1630 |
4.1631 |
4.1631 |
2.1864 |
2.1864 |
2.7448 |
2.7448 |
2.1585 |
2.1585 |
| C5 |
3.8737 |
2.5157 |
2.4404 |
1.5251 |
|
1.5339 |
3.4107 |
4.6714 |
4.1681 |
4.1681 |
2.7503 |
2.7503 |
2.6950 |
2.6950 |
2.1451 |
2.1451 |
1.0854 |
1.0854 |
| C6 |
2.5119 |
1.5315 |
3.8289 |
2.5233 |
1.5339 |
| 4.6663 |
3.4608 |
2.7443 |
2.7443 |
2.1545 |
2.1545 |
4.1292 |
4.1292 |
1.0908 |
1.0908 |
2.1482 |
2.1482 |
| H7 |
7.1710 |
5.9154 |
1.0914 |
2.1647 |
3.4107 |
4.6663 |
| 8.0507 |
7.3024 |
7.3024 |
6.0674 |
6.0674 |
1.7782 |
1.7782 |
4.8410 |
4.8410 |
3.6728 |
3.6728 |
| H8 |
1.0920 |
2.1639 |
7.1117 |
5.9582 |
4.6714 |
3.4608 |
8.0507 |
| 1.7700 |
1.7700 |
2.4789 |
2.4789 |
7.2144 |
7.2144 |
3.7418 |
3.7418 |
4.8112 |
4.8112 |
| H9 |
1.0753 |
2.1619 |
6.4911 |
5.1630 |
4.1681 |
2.7443 |
7.3024 |
1.7700 |
| 1.7295 |
2.4852 |
3.0453 |
6.6106 |
6.8439 |
3.0858 |
2.5329 |
4.6777 |
4.3437 |
| H10 |
1.0753 |
2.1619 |
6.4911 |
5.1630 |
4.1681 |
2.7443 |
7.3024 |
1.7700 |
1.7295 |
| 3.0453 |
2.4852 |
6.8439 |
6.6106 |
2.5329 |
3.0858 |
4.3437 |
4.6777 |
| H11 |
2.1491 |
1.0891 |
5.0675 |
4.1631 |
2.7503 |
2.1545 |
6.0674 |
2.4789 |
2.4852 |
3.0453 |
| 1.7910 |
4.9469 |
5.2652 |
3.0524 |
2.4698 |
3.0659 |
2.5059 |
| H12 |
2.1491 |
1.0891 |
5.0675 |
4.1631 |
2.7503 |
2.1545 |
6.0674 |
2.4789 |
3.0453 |
2.4852 |
1.7910 |
| 5.2652 |
4.9469 |
2.4698 |
3.0524 |
2.5059 |
3.0659 |
| H13 |
6.4708 |
5.0759 |
1.1129 |
2.1864 |
2.6950 |
4.1292 |
1.7782 |
7.2144 |
6.6106 |
6.8439 |
4.9469 |
5.2652 |
| 1.8149 |
4.6721 |
4.3091 |
3.0211 |
2.4423 |
| H14 |
6.4708 |
5.0759 |
1.1129 |
2.1864 |
2.6950 |
4.1292 |
1.7782 |
7.2144 |
6.8439 |
6.6106 |
5.2652 |
4.9469 |
1.8149 |
| 4.3091 |
4.6721 |
2.4423 |
3.0211 |
| H15 |
2.7456 |
2.1551 |
4.1244 |
2.7448 |
2.1451 |
1.0908 |
4.8410 |
3.7418 |
3.0858 |
2.5329 |
3.0524 |
2.4698 |
4.6721 |
4.3091 |
| 1.7963 |
2.4699 |
3.0381 |
| H16 |
2.7456 |
2.1551 |
4.1244 |
2.7448 |
2.1451 |
1.0908 |
4.8410 |
3.7418 |
2.5329 |
3.0858 |
2.4698 |
3.0524 |
4.3091 |
4.6721 |
1.7963 |
| 3.0381 |
2.4699 |
| H17 |
4.1449 |
2.7216 |
2.6595 |
2.1585 |
1.0854 |
2.1482 |
3.6728 |
4.8112 |
4.6777 |
4.3437 |
3.0659 |
2.5059 |
3.0211 |
2.4423 |
2.4699 |
3.0381 |
| 1.7422 |
| H18 |
4.1449 |
2.7216 |
2.6595 |
2.1585 |
1.0854 |
2.1482 |
3.6728 |
4.8112 |
4.3437 |
4.6777 |
2.5059 |
3.0659 |
2.4423 |
3.0211 |
3.0381 |
2.4699 |
1.7422 |
|
Maximum atom distance is 8.0507Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
109.941 |
|
C2 |
C6 |
C5 |
110.308 |
|
C3 |
S4 |
C5 |
106.237 |
|
S4 |
C5 |
C6 |
111.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
108.700 |
|
C1 |
C2 |
H12 |
108.700 |
|
C2 |
C1 |
H8 |
109.692 |
|
C2 |
C1 |
H9 |
110.518 |
|
C2 |
C1 |
H10 |
110.518 |
|
C2 |
C6 |
H15 |
109.391 |
|
C2 |
C6 |
H16 |
109.391 |
|
S4 |
C3 |
H7 |
110.500 |
|
S4 |
C3 |
H13 |
110.941 |
|
S4 |
C3 |
H14 |
110.941 |
|
S4 |
C5 |
H17 |
110.421 |
|
S4 |
C5 |
H18 |
110.421 |
|
C5 |
C6 |
H15 |
108.446 |
|
C5 |
C6 |
H16 |
108.446 |
|
C6 |
C2 |
H11 |
109.436 |
|
C6 |
C2 |
H12 |
109.436 |
|
C6 |
C5 |
H17 |
108.993 |
|
C6 |
C5 |
H18 |
108.993 |
|
H7 |
C3 |
H13 |
107.541 |
|
H7 |
C3 |
H14 |
107.541 |
|
H8 |
C1 |
H9 |
109.506 |
|
H8 |
C1 |
H10 |
109.506 |
|
H9 |
C1 |
H10 |
107.058 |
|
H11 |
C2 |
H12 |
110.612 |
|
H13 |
C3 |
H14 |
109.254 |
|
H15 |
C6 |
H16 |
110.848 |
|
H17 |
C5 |
H18 |
106.745 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.