|
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
B3PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-3.0245 |
-1.9102 |
0.0000 |
|
3.5767 |
0.0592 |
0.0000 |
| C2 |
-2.2700 |
-0.5686 |
0.0000 |
|
2.2347 |
-0.6945 |
0.0000 |
| C3 |
2.4558 |
2.0386 |
0.0000 |
|
-3.1577 |
-0.4646 |
0.0000 |
| S4 |
1.8671 |
0.2449 |
0.0000 |
|
-1.7222 |
0.7616 |
0.0000 |
| C5 |
0.0000 |
0.5655 |
0.0000 |
|
-0.2940 |
-0.4830 |
0.0000 |
| C6 |
-0.7421 |
-0.7733 |
0.0000 |
|
1.0359 |
0.2747 |
0.0000 |
| H7 |
3.5472 |
2.0037 |
0.0000 |
|
-4.0718 |
0.1327 |
0.0000 |
| H8 |
-4.1093 |
-1.7516 |
0.0000 |
|
4.4209 |
-0.6403 |
0.0000 |
| H9 |
-2.7636 |
-2.4986 |
0.8884 |
|
3.6598 |
0.6975 |
0.8884 |
| H10 |
-2.7636 |
-2.4986 |
-0.8884 |
|
3.6598 |
0.6975 |
-0.8884 |
| H11 |
-2.5560 |
0.0163 |
0.8852 |
|
2.1749 |
-1.3428 |
0.8852 |
| H12 |
-2.5560 |
0.0163 |
-0.8852 |
|
2.1749 |
-1.3428 |
-0.8852 |
| H13 |
2.0997 |
2.5461 |
0.8997 |
|
-3.1174 |
-1.0832 |
0.8997 |
| H14 |
2.0997 |
2.5461 |
-0.8997 |
|
-3.1174 |
-1.0832 |
-0.8997 |
| H15 |
-0.4506 |
-1.3521 |
-0.8865 |
|
1.0879 |
0.9207 |
-0.8865 |
| H16 |
-0.4506 |
-1.3521 |
0.8865 |
|
1.0879 |
0.9207 |
0.8865 |
| H17 |
-0.2432 |
1.1473 |
-0.8952 |
|
-0.3888 |
-1.1065 |
-0.8952 |
| H18 |
-0.2432 |
1.1473 |
0.8952 |
|
-0.3888 |
-1.1065 |
0.8952 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5392 |
6.7547 |
5.3453 |
3.9085 |
2.5499 |
7.6489 |
1.0963 |
1.0971 |
1.0971 |
2.1712 |
2.1712 |
6.8502 |
6.8502 |
2.7789 |
2.7789 |
4.2291 |
4.2291 |
| C2 |
1.5392 |
| 5.3973 |
4.2163 |
2.5375 |
1.5415 |
6.3605 |
2.1869 |
2.1812 |
2.1812 |
1.0989 |
1.0989 |
5.4411 |
5.4411 |
2.1702 |
2.1702 |
2.8025 |
2.8025 |
| C3 |
6.7547 |
5.3973 |
| 1.8879 |
2.8638 |
4.2583 |
1.0920 |
7.5807 |
6.9726 |
6.9726 |
5.4765 |
5.4765 |
1.0926 |
1.0926 |
4.5530 |
4.5530 |
2.9799 |
2.9799 |
| S4 |
5.3453 |
4.2163 |
1.8879 |
| 1.8944 |
2.8008 |
2.4323 |
6.3011 |
5.4552 |
5.4552 |
4.5166 |
4.5166 |
2.4817 |
2.4817 |
2.9509 |
2.9509 |
2.4636 |
2.4636 |
| C5 |
3.9085 |
2.5375 |
2.8638 |
1.8944 |
|
1.5307 |
3.8277 |
4.7176 |
4.2208 |
4.2208 |
2.7602 |
2.7602 |
3.0234 |
3.0234 |
2.1601 |
2.1601 |
1.0950 |
1.0950 |
| C6 |
2.5499 |
1.5415 |
4.2583 |
2.8008 |
1.5307 |
| 5.1098 |
3.5065 |
2.8022 |
2.8022 |
2.1674 |
2.1674 |
4.4613 |
4.4613 |
1.0981 |
1.0981 |
2.1769 |
2.1769 |
| H7 |
7.6489 |
6.3605 |
1.0920 |
2.4323 |
3.8277 |
5.1098 |
| 8.5279 |
7.8029 |
7.8029 |
6.4794 |
6.4794 |
1.7885 |
1.7885 |
5.2943 |
5.2943 |
3.9877 |
3.9877 |
| H8 |
1.0963 |
2.1869 |
7.5807 |
6.3011 |
4.7176 |
3.5065 |
8.5279 |
| 1.7771 |
1.7771 |
2.5143 |
2.5143 |
7.6047 |
7.6047 |
3.7857 |
3.7857 |
4.9145 |
4.9145 |
| H9 |
1.0971 |
2.1812 |
6.9726 |
5.4552 |
4.2208 |
2.8022 |
7.8029 |
1.7771 |
| 1.7767 |
2.5234 |
3.0844 |
7.0072 |
7.2317 |
3.1328 |
2.5815 |
4.7777 |
4.4323 |
| H10 |
1.0971 |
2.1812 |
6.9726 |
5.4552 |
4.2208 |
2.8022 |
7.8029 |
1.7771 |
1.7767 |
| 3.0844 |
2.5234 |
7.2317 |
7.0072 |
2.5815 |
3.1328 |
4.4323 |
4.7777 |
| H11 |
2.1712 |
1.0989 |
5.4765 |
4.5166 |
2.7602 |
2.1674 |
6.4794 |
2.5143 |
2.5234 |
3.0844 |
| 1.7705 |
5.2987 |
5.5912 |
3.0731 |
2.5110 |
3.1302 |
2.5746 |
| H12 |
2.1712 |
1.0989 |
5.4765 |
4.5166 |
2.7602 |
2.1674 |
6.4794 |
2.5143 |
3.0844 |
2.5234 |
1.7705 |
| 5.5912 |
5.2987 |
2.5110 |
3.0731 |
2.5746 |
3.1302 |
| H13 |
6.8502 |
5.4411 |
1.0926 |
2.4817 |
3.0234 |
4.4613 |
1.7885 |
7.6047 |
7.0072 |
7.2317 |
5.2987 |
5.5912 |
| 1.7994 |
4.9890 |
4.6583 |
3.2661 |
2.7287 |
| H14 |
6.8502 |
5.4411 |
1.0926 |
2.4817 |
3.0234 |
4.4613 |
1.7885 |
7.6047 |
7.2317 |
7.0072 |
5.5912 |
5.2987 |
1.7994 |
| 4.6583 |
4.9890 |
2.7287 |
3.2661 |
| H15 |
2.7789 |
2.1702 |
4.5530 |
2.9509 |
2.1601 |
1.0981 |
5.2943 |
3.7857 |
3.1328 |
2.5815 |
3.0731 |
2.5110 |
4.9890 |
4.6583 |
| 1.7730 |
2.5080 |
3.0765 |
| H16 |
2.7789 |
2.1702 |
4.5530 |
2.9509 |
2.1601 |
1.0981 |
5.2943 |
3.7857 |
2.5815 |
3.1328 |
2.5110 |
3.0731 |
4.6583 |
4.9890 |
1.7730 |
| 3.0765 |
2.5080 |
| H17 |
4.2291 |
2.8025 |
2.9799 |
2.4636 |
1.0950 |
2.1769 |
3.9877 |
4.9145 |
4.7777 |
4.4323 |
3.1302 |
2.5746 |
3.2661 |
2.7287 |
2.5080 |
3.0765 |
| 1.7904 |
| H18 |
4.2291 |
2.8025 |
2.9799 |
2.4636 |
1.0950 |
2.1769 |
3.9877 |
4.9145 |
4.4323 |
4.7777 |
2.5746 |
3.1302 |
2.7287 |
3.2661 |
3.0765 |
2.5080 |
1.7904 |
|
Maximum atom distance is 8.5279Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
111.727 |
|
C2 |
C6 |
C5 |
111.370 |
|
C3 |
S4 |
C5 |
98.425 |
|
S4 |
C5 |
C6 |
109.257 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.652 |
|
C1 |
C2 |
H12 |
109.652 |
|
C2 |
C1 |
H8 |
111.042 |
|
C2 |
C1 |
H9 |
110.543 |
|
C2 |
C1 |
H10 |
110.543 |
|
C2 |
C6 |
H15 |
109.454 |
|
C2 |
C6 |
H16 |
109.454 |
|
S4 |
C3 |
H7 |
106.334 |
|
S4 |
C3 |
H13 |
109.858 |
|
S4 |
C3 |
H14 |
109.858 |
|
S4 |
C5 |
H17 |
107.986 |
|
S4 |
C5 |
H18 |
107.986 |
|
C5 |
C6 |
H15 |
109.410 |
|
C5 |
C6 |
H16 |
109.410 |
|
C6 |
C2 |
H11 |
109.188 |
|
C6 |
C2 |
H12 |
109.188 |
|
C6 |
C5 |
H17 |
110.922 |
|
C6 |
C5 |
H18 |
110.922 |
|
H7 |
C3 |
H13 |
109.912 |
|
H7 |
C3 |
H14 |
109.912 |
|
H8 |
C1 |
H9 |
108.235 |
|
H8 |
C1 |
H10 |
108.235 |
|
H9 |
C1 |
H10 |
108.145 |
|
H11 |
C2 |
H12 |
107.329 |
|
H13 |
C3 |
H14 |
110.866 |
|
H15 |
C6 |
H16 |
107.666 |
|
H17 |
C5 |
H18 |
109.672 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.