|
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
B3LYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.9060 |
-2.0706 |
0.0000 |
|
3.5340 |
0.4928 |
0.0000 |
| C2 |
-2.2149 |
-0.7039 |
0.0000 |
|
2.2894 |
-0.3997 |
0.0000 |
| C3 |
2.3179 |
2.1309 |
0.0000 |
|
-3.0404 |
-0.8181 |
0.0000 |
| S4 |
1.8271 |
0.3710 |
0.0000 |
|
-1.7917 |
0.5156 |
0.0000 |
| C5 |
0.0000 |
0.5600 |
0.0000 |
|
-0.2589 |
-0.4966 |
0.0000 |
| C6 |
-0.6834 |
-0.8094 |
0.0000 |
|
0.9801 |
0.4018 |
0.0000 |
| H7 |
3.4096 |
2.1582 |
0.0000 |
|
-4.0211 |
-0.3377 |
0.0000 |
| H8 |
-3.9957 |
-1.9663 |
0.0000 |
|
4.4521 |
-0.1034 |
0.0000 |
| H9 |
-2.6275 |
-2.6554 |
0.8838 |
|
3.5574 |
1.1402 |
0.8838 |
| H10 |
-2.6275 |
-2.6554 |
-0.8838 |
|
3.5574 |
1.1402 |
-0.8838 |
| H11 |
-2.5393 |
-0.1289 |
0.8777 |
|
2.3113 |
-1.0595 |
0.8777 |
| H12 |
-2.5393 |
-0.1289 |
-0.8777 |
|
2.3113 |
-1.0595 |
-0.8777 |
| H13 |
1.9532 |
2.6445 |
0.8939 |
|
-2.9544 |
-1.4421 |
0.8939 |
| H14 |
1.9532 |
2.6445 |
-0.8939 |
|
-2.9544 |
-1.4421 |
-0.8939 |
| H15 |
-0.3557 |
-1.3791 |
-0.8790 |
|
0.9529 |
1.0585 |
-0.8790 |
| H16 |
-0.3557 |
-1.3791 |
0.8790 |
|
0.9529 |
1.0585 |
0.8790 |
| H17 |
-0.2955 |
1.1338 |
-0.8862 |
|
-0.2621 |
-1.1420 |
-0.8862 |
| H18 |
-0.2955 |
1.1338 |
0.8862 |
|
-0.2621 |
-1.1420 |
0.8862 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5315 |
6.7039 |
5.3258 |
3.9198 |
2.5555 |
7.6007 |
1.0947 |
1.0957 |
1.0957 |
2.1622 |
2.1622 |
6.8295 |
6.8295 |
2.7848 |
2.7848 |
4.2271 |
4.2271 |
| C2 |
1.5315 |
| 5.3462 |
4.1825 |
2.5501 |
1.5351 |
6.3108 |
2.1828 |
2.1817 |
2.1817 |
1.0983 |
1.0983 |
5.4206 |
5.4206 |
2.1646 |
2.1646 |
2.8012 |
2.8012 |
| C3 |
6.7039 |
5.3462 |
| 1.8270 |
2.8001 |
4.2015 |
1.0921 |
7.5264 |
6.9388 |
6.9388 |
5.4286 |
5.4286 |
1.0936 |
1.0936 |
4.4989 |
4.4989 |
2.9341 |
2.9341 |
| S4 |
5.3258 |
4.1825 |
1.8270 |
| 1.8369 |
2.7742 |
2.3871 |
6.2744 |
5.4575 |
5.4575 |
4.4818 |
4.4818 |
2.4461 |
2.4461 |
2.9326 |
2.9326 |
2.4234 |
2.4234 |
| C5 |
3.9198 |
2.5501 |
2.8001 |
1.8369 |
|
1.5304 |
3.7656 |
4.7273 |
4.2454 |
4.2454 |
2.7737 |
2.7737 |
2.9932 |
2.9932 |
2.1585 |
2.1585 |
1.0963 |
1.0963 |
| C6 |
2.5555 |
1.5351 |
4.2015 |
2.7742 |
1.5304 |
| 5.0556 |
3.5085 |
2.8228 |
2.8228 |
2.1629 |
2.1629 |
4.4362 |
4.4362 |
1.0976 |
1.0976 |
2.1707 |
2.1707 |
| H7 |
7.6007 |
6.3108 |
1.0921 |
2.3871 |
3.7656 |
5.0556 |
| 8.4764 |
7.7716 |
7.7716 |
6.4336 |
6.4336 |
1.7767 |
1.7767 |
5.2405 |
5.2405 |
3.9449 |
3.9449 |
| H8 |
1.0947 |
2.1828 |
7.5264 |
6.2744 |
4.7273 |
3.5085 |
8.4764 |
| 1.7686 |
1.7686 |
2.5034 |
2.5034 |
7.5793 |
7.5793 |
3.7904 |
3.7904 |
4.9079 |
4.9079 |
| H9 |
1.0957 |
2.1817 |
6.9388 |
5.4575 |
4.2454 |
2.8228 |
7.7716 |
1.7686 |
| 1.7676 |
2.5281 |
3.0812 |
7.0051 |
7.2271 |
3.1460 |
2.6058 |
4.7885 |
4.4494 |
| H10 |
1.0957 |
2.1817 |
6.9388 |
5.4575 |
4.2454 |
2.8228 |
7.7716 |
1.7686 |
1.7676 |
| 3.0812 |
2.5281 |
7.2271 |
7.0051 |
2.6058 |
3.1460 |
4.4494 |
4.7885 |
| H11 |
2.1622 |
1.0983 |
5.4286 |
4.4818 |
2.7737 |
2.1629 |
6.4336 |
2.5034 |
2.5281 |
3.0812 |
| 1.7554 |
5.2796 |
5.5689 |
3.0688 |
2.5163 |
3.1210 |
2.5748 |
| H12 |
2.1622 |
1.0983 |
5.4286 |
4.4818 |
2.7737 |
2.1629 |
6.4336 |
2.5034 |
3.0812 |
2.5281 |
1.7554 |
| 5.5689 |
5.2796 |
2.5163 |
3.0688 |
2.5748 |
3.1210 |
| H13 |
6.8295 |
5.4206 |
1.0936 |
2.4461 |
2.9932 |
4.4362 |
1.7767 |
7.5793 |
7.0051 |
7.2271 |
5.2796 |
5.5689 |
| 1.7878 |
4.9662 |
4.6390 |
3.2415 |
2.7090 |
| H14 |
6.8295 |
5.4206 |
1.0936 |
2.4461 |
2.9932 |
4.4362 |
1.7767 |
7.5793 |
7.2271 |
7.0051 |
5.5689 |
5.2796 |
1.7878 |
| 4.6390 |
4.9662 |
2.7090 |
3.2415 |
| H15 |
2.7848 |
2.1646 |
4.4989 |
2.9326 |
2.1585 |
1.0976 |
5.2405 |
3.7904 |
3.1460 |
2.6058 |
3.0688 |
2.5163 |
4.9662 |
4.6390 |
| 1.7580 |
2.5137 |
3.0716 |
| H16 |
2.7848 |
2.1646 |
4.4989 |
2.9326 |
2.1585 |
1.0976 |
5.2405 |
3.7904 |
2.6058 |
3.1460 |
2.5163 |
3.0688 |
4.6390 |
4.9662 |
1.7580 |
| 3.0716 |
2.5137 |
| H17 |
4.2271 |
2.8012 |
2.9341 |
2.4234 |
1.0963 |
2.1707 |
3.9449 |
4.9079 |
4.7885 |
4.4494 |
3.1210 |
2.5748 |
3.2415 |
2.7090 |
2.5137 |
3.0716 |
| 1.7724 |
| H18 |
4.2271 |
2.8012 |
2.9341 |
2.4234 |
1.0963 |
2.1707 |
3.9449 |
4.9079 |
4.4494 |
4.7885 |
2.5748 |
3.1210 |
2.7090 |
3.2415 |
3.0716 |
2.5137 |
1.7724 |
|
Maximum atom distance is 8.4764Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.883 |
|
C2 |
C6 |
C5 |
112.581 |
|
C3 |
S4 |
C5 |
99.678 |
|
S4 |
C5 |
C6 |
110.617 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.505 |
|
C1 |
C2 |
H12 |
109.505 |
|
C2 |
C1 |
H8 |
111.352 |
|
C2 |
C1 |
H9 |
111.197 |
|
C2 |
C1 |
H10 |
111.197 |
|
C2 |
C6 |
H15 |
109.485 |
|
C2 |
C6 |
H16 |
109.485 |
|
S4 |
C3 |
H7 |
107.016 |
|
S4 |
C3 |
H13 |
111.272 |
|
S4 |
C3 |
H14 |
111.272 |
|
S4 |
C5 |
H17 |
108.781 |
|
S4 |
C5 |
H18 |
108.781 |
|
C5 |
C6 |
H15 |
109.337 |
|
C5 |
C6 |
H16 |
109.337 |
|
C6 |
C2 |
H11 |
109.311 |
|
C6 |
C2 |
H12 |
109.311 |
|
C6 |
C5 |
H17 |
110.365 |
|
C6 |
C5 |
H18 |
110.365 |
|
H7 |
C3 |
H13 |
108.763 |
|
H7 |
C3 |
H14 |
108.763 |
|
H8 |
C1 |
H9 |
107.693 |
|
H8 |
C1 |
H10 |
107.693 |
|
H9 |
C1 |
H10 |
107.523 |
|
H11 |
C2 |
H12 |
106.098 |
|
H13 |
C3 |
H14 |
109.657 |
|
H15 |
C6 |
H16 |
106.428 |
|
H17 |
C5 |
H18 |
107.861 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.