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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2137 |
-3.0131 |
0.0000 |
|
-1.8319 |
-2.6825 |
0.0000 |
| C2 |
-1.3006 |
-1.4720 |
0.0000 |
|
-0.5020 |
-1.8991 |
0.0000 |
| C3 |
1.2599 |
3.3208 |
0.0000 |
|
2.0622 |
2.8918 |
0.0000 |
| S4 |
1.7411 |
1.4950 |
0.0000 |
|
0.2765 |
2.2781 |
0.0000 |
| C5 |
0.0000 |
0.7323 |
0.0000 |
|
0.6091 |
0.4067 |
0.0000 |
| C6 |
0.0939 |
-0.8022 |
0.0000 |
|
-0.7193 |
-0.3674 |
0.0000 |
| H7 |
2.1907 |
3.8946 |
0.0000 |
|
2.0224 |
3.9845 |
0.0000 |
| H8 |
-2.2125 |
-3.4690 |
0.0000 |
|
-1.6564 |
-3.7663 |
0.0000 |
| H9 |
-0.6774 |
-3.3767 |
0.8872 |
|
-2.4321 |
-2.4384 |
0.8872 |
| H10 |
-0.6774 |
-3.3767 |
-0.8872 |
|
-2.4321 |
-2.4384 |
-0.8872 |
| H11 |
-1.8666 |
-1.1364 |
0.8825 |
|
0.0914 |
-2.1834 |
0.8825 |
| H12 |
-1.8666 |
-1.1364 |
-0.8825 |
|
0.0914 |
-2.1834 |
-0.8825 |
| H13 |
0.6820 |
3.5617 |
0.8973 |
|
2.5834 |
2.5450 |
0.8973 |
| H14 |
0.6820 |
3.5617 |
-0.8973 |
|
2.5834 |
2.5450 |
-0.8973 |
| H15 |
0.6579 |
-1.1360 |
-0.8832 |
|
-1.3101 |
-0.0836 |
-0.8832 |
| H16 |
0.6579 |
-1.1360 |
0.8832 |
|
-1.3101 |
-0.0836 |
0.8832 |
| H17 |
-0.5266 |
1.0922 |
-0.8924 |
|
1.2007 |
0.1685 |
-0.8924 |
| H18 |
-0.5266 |
1.0922 |
0.8924 |
|
1.2007 |
0.1685 |
0.8924 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5435 |
6.7998 |
5.3901 |
3.9372 |
2.5687 |
7.7010 |
1.0979 |
1.0986 |
1.0986 |
2.1742 |
2.1742 |
6.9013 |
6.9013 |
2.7940 |
2.7940 |
4.2570 |
4.2570 |
| C2 |
1.5435 |
| 5.4339 |
4.2491 |
2.5595 |
1.5470 |
6.4023 |
2.1953 |
2.1916 |
2.1916 |
1.1008 |
1.1008 |
5.4841 |
5.4841 |
2.1746 |
2.1746 |
2.8233 |
2.8233 |
| C3 |
6.7998 |
5.4339 |
| 1.8882 |
2.8788 |
4.2847 |
1.0934 |
7.6262 |
7.0283 |
7.0283 |
5.5155 |
5.5155 |
1.0942 |
1.0942 |
4.5832 |
4.5832 |
2.9925 |
2.9925 |
| S4 |
5.3901 |
4.2491 |
1.8882 |
| 1.9008 |
2.8267 |
2.4414 |
6.3460 |
5.5108 |
5.5108 |
4.5517 |
4.5517 |
2.4897 |
2.4897 |
2.9791 |
2.9791 |
2.4700 |
2.4700 |
| C5 |
3.9372 |
2.5595 |
2.8788 |
1.9008 |
|
1.5374 |
3.8469 |
4.7483 |
4.2579 |
4.2579 |
2.7848 |
2.7848 |
3.0456 |
3.0456 |
2.1688 |
2.1688 |
1.0969 |
1.0969 |
| C6 |
2.5687 |
1.5470 |
4.2847 |
2.8267 |
1.5374 |
| 5.1435 |
3.5258 |
2.8302 |
2.8302 |
2.1758 |
2.1758 |
4.4939 |
4.4939 |
1.0998 |
1.0998 |
2.1841 |
2.1841 |
| H7 |
7.7010 |
6.4023 |
1.0934 |
2.4414 |
3.8469 |
5.1435 |
| 8.5796 |
7.8666 |
7.8666 |
6.5231 |
6.5231 |
1.7867 |
1.7867 |
5.3325 |
5.3325 |
4.0042 |
4.0042 |
| H8 |
1.0979 |
2.1953 |
7.6262 |
6.3460 |
4.7483 |
3.5258 |
8.5796 |
| 1.7754 |
1.7754 |
2.5178 |
2.5178 |
7.6560 |
7.6560 |
3.8029 |
3.8029 |
4.9439 |
4.9439 |
| H9 |
1.0986 |
2.1916 |
7.0283 |
5.5108 |
4.2579 |
2.8302 |
7.8666 |
1.7754 |
| 1.7744 |
2.5363 |
3.0927 |
7.0703 |
7.2920 |
3.1525 |
2.6084 |
4.8125 |
4.4714 |
| H10 |
1.0986 |
2.1916 |
7.0283 |
5.5108 |
4.2579 |
2.8302 |
7.8666 |
1.7754 |
1.7744 |
| 3.0927 |
2.5363 |
7.2920 |
7.0703 |
2.6084 |
3.1525 |
4.4714 |
4.8125 |
| H11 |
2.1742 |
1.1008 |
5.5155 |
4.5517 |
2.7848 |
2.1758 |
6.5231 |
2.5178 |
2.5363 |
3.0927 |
| 1.7649 |
5.3449 |
5.6334 |
3.0807 |
2.5246 |
3.1484 |
2.6004 |
| H12 |
2.1742 |
1.1008 |
5.5155 |
4.5517 |
2.7848 |
2.1758 |
6.5231 |
2.5178 |
3.0927 |
2.5363 |
1.7649 |
| 5.6334 |
5.3449 |
2.5246 |
3.0807 |
2.6004 |
3.1484 |
| H13 |
6.9013 |
5.4841 |
1.0942 |
2.4897 |
3.0456 |
4.4939 |
1.7867 |
7.6560 |
7.0703 |
7.2920 |
5.3449 |
5.6334 |
| 1.7947 |
5.0239 |
4.6978 |
3.2807 |
2.7495 |
| H14 |
6.9013 |
5.4841 |
1.0942 |
2.4897 |
3.0456 |
4.4939 |
1.7867 |
7.6560 |
7.2920 |
7.0703 |
5.6334 |
5.3449 |
1.7947 |
| 4.6978 |
5.0239 |
2.7495 |
3.2807 |
| H15 |
2.7940 |
2.1746 |
4.5832 |
2.9791 |
2.1688 |
1.0998 |
5.3325 |
3.8029 |
3.1525 |
2.6084 |
3.0807 |
2.5246 |
5.0239 |
4.6978 |
| 1.7664 |
2.5235 |
3.0856 |
| H16 |
2.7940 |
2.1746 |
4.5832 |
2.9791 |
2.1688 |
1.0998 |
5.3325 |
3.8029 |
2.6084 |
3.1525 |
2.5246 |
3.0807 |
4.6978 |
5.0239 |
1.7664 |
| 3.0856 |
2.5235 |
| H17 |
4.2570 |
2.8233 |
2.9925 |
2.4700 |
1.0969 |
2.1841 |
4.0042 |
4.9439 |
4.8125 |
4.4714 |
3.1484 |
2.6004 |
3.2807 |
2.7495 |
2.5235 |
3.0856 |
| 1.7849 |
| H18 |
4.2570 |
2.8233 |
2.9925 |
2.4700 |
1.0969 |
2.1841 |
4.0042 |
4.9439 |
4.4714 |
4.8125 |
2.6004 |
3.1484 |
2.7495 |
3.2807 |
3.0856 |
2.5235 |
1.7849 |
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Maximum atom distance is 8.5796Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.430 |
|
C2 |
C6 |
C5 |
112.156 |
|
C3 |
S4 |
C5 |
98.891 |
|
S4 |
C5 |
C6 |
110.153 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.474 |
|
C1 |
C2 |
H12 |
109.474 |
|
C2 |
C1 |
H8 |
111.303 |
|
C2 |
C1 |
H9 |
110.969 |
|
C2 |
C1 |
H10 |
110.969 |
|
C2 |
C6 |
H15 |
109.321 |
|
C2 |
C6 |
H16 |
109.321 |
|
S4 |
C3 |
H7 |
106.885 |
|
S4 |
C3 |
H13 |
110.334 |
|
S4 |
C3 |
H14 |
110.334 |
|
S4 |
C5 |
H17 |
107.947 |
|
S4 |
C5 |
H18 |
107.947 |
|
C5 |
C6 |
H15 |
109.527 |
|
C5 |
C6 |
H16 |
109.527 |
|
C6 |
C2 |
H11 |
109.358 |
|
C6 |
C2 |
H12 |
109.358 |
|
C6 |
C5 |
H17 |
110.901 |
|
C6 |
C5 |
H18 |
110.901 |
|
H7 |
C3 |
H13 |
109.517 |
|
H7 |
C3 |
H14 |
109.517 |
|
H8 |
C1 |
H9 |
107.861 |
|
H8 |
C1 |
H10 |
107.861 |
|
H9 |
C1 |
H10 |
107.722 |
|
H11 |
C2 |
H12 |
106.575 |
|
H13 |
C3 |
H14 |
110.191 |
|
H15 |
C6 |
H16 |
106.843 |
|
H17 |
C5 |
H18 |
108.894 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.