|
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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8683 |
-2.0737 |
0.0000 |
|
3.5299 |
0.2600 |
0.0000 |
| C2 |
-2.1922 |
-0.7097 |
0.0000 |
|
2.2385 |
-0.5463 |
0.0000 |
| C3 |
2.2815 |
2.1228 |
0.0000 |
|
-3.0561 |
-0.6097 |
0.0000 |
| S4 |
1.8082 |
0.3785 |
0.0000 |
|
-1.7378 |
0.6267 |
0.0000 |
| C5 |
0.0000 |
0.5603 |
0.0000 |
|
-0.2940 |
-0.4770 |
0.0000 |
| C6 |
-0.6696 |
-0.8062 |
0.0000 |
|
0.9930 |
0.3349 |
0.0000 |
| H7 |
3.3713 |
2.1616 |
0.0000 |
|
-4.0041 |
-0.0708 |
0.0000 |
| H8 |
-3.9568 |
-1.9807 |
0.0000 |
|
4.4076 |
-0.3904 |
0.0000 |
| H9 |
-2.5843 |
-2.6547 |
0.8820 |
|
3.5930 |
0.9036 |
0.8820 |
| H10 |
-2.5843 |
-2.6547 |
-0.8820 |
|
3.5930 |
0.9036 |
-0.8820 |
| H11 |
-2.5183 |
-0.1370 |
0.8761 |
|
2.2156 |
-1.2049 |
0.8761 |
| H12 |
-2.5183 |
-0.1370 |
-0.8761 |
|
2.2156 |
-1.2049 |
-0.8761 |
| H13 |
1.9151 |
2.6350 |
0.8921 |
|
-3.0130 |
-1.2381 |
0.8921 |
| H14 |
1.9151 |
2.6350 |
-0.8921 |
|
-3.0130 |
-1.2381 |
-0.8921 |
| H15 |
-0.3379 |
-1.3726 |
-0.8775 |
|
1.0079 |
0.9911 |
-0.8775 |
| H16 |
-0.3379 |
-1.3726 |
0.8775 |
|
1.0079 |
0.9911 |
0.8775 |
| H17 |
-0.3014 |
1.1307 |
-0.8849 |
|
-0.3368 |
-1.1207 |
-0.8849 |
| H18 |
-0.3014 |
1.1307 |
0.8849 |
|
-0.3368 |
-1.1207 |
0.8849 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5224 |
6.6432 |
5.2804 |
3.8943 |
2.5379 |
7.5413 |
1.0925 |
1.0937 |
1.0937 |
2.1543 |
2.1543 |
6.7712 |
6.7712 |
2.7685 |
2.7685 |
4.2001 |
4.2001 |
| C2 |
1.5224 |
| 5.2950 |
4.1457 |
2.5335 |
1.5257 |
6.2607 |
2.1746 |
2.1713 |
2.1713 |
1.0963 |
1.0963 |
5.3715 |
5.3715 |
2.1559 |
2.1559 |
2.7831 |
2.7831 |
| C3 |
6.6432 |
5.2950 |
| 1.8074 |
2.7653 |
4.1579 |
1.0905 |
7.4669 |
6.8760 |
6.8760 |
5.3771 |
5.3771 |
1.0920 |
1.0920 |
4.4553 |
4.4553 |
2.9049 |
2.9049 |
| S4 |
5.2804 |
4.1457 |
1.8074 |
| 1.8173 |
2.7464 |
2.3713 |
6.2290 |
5.4104 |
5.4104 |
4.4443 |
4.4443 |
2.4289 |
2.4289 |
2.9055 |
2.9055 |
2.4081 |
2.4081 |
| C5 |
3.8943 |
2.5335 |
2.7653 |
1.8173 |
|
1.5217 |
3.7323 |
4.7024 |
4.2182 |
4.2182 |
2.7561 |
2.7561 |
2.9611 |
2.9611 |
2.1495 |
2.1495 |
1.0951 |
1.0951 |
| C6 |
2.5379 |
1.5257 |
4.1579 |
2.7464 |
1.5217 |
| 5.0136 |
3.4907 |
2.8038 |
2.8038 |
2.1525 |
2.1525 |
4.3953 |
4.3953 |
1.0958 |
1.0958 |
2.1611 |
2.1611 |
| H7 |
7.5413 |
6.2607 |
1.0905 |
2.3713 |
3.7323 |
5.0136 |
| 8.4178 |
7.7100 |
7.7100 |
6.3827 |
6.3827 |
1.7722 |
1.7722 |
5.1979 |
5.1979 |
3.9159 |
3.9159 |
| H8 |
1.0925 |
2.1746 |
7.4669 |
6.2290 |
4.7024 |
3.4907 |
8.4178 |
| 1.7652 |
1.7652 |
2.4971 |
2.4971 |
7.5219 |
7.5219 |
3.7731 |
3.7731 |
4.8812 |
4.8812 |
| H9 |
1.0937 |
2.1713 |
6.8760 |
5.4104 |
4.2182 |
2.8038 |
7.7100 |
1.7652 |
| 1.7639 |
2.5186 |
3.0715 |
6.9445 |
7.1675 |
3.1282 |
2.5865 |
4.7606 |
4.4206 |
| H10 |
1.0937 |
2.1713 |
6.8760 |
5.4104 |
4.2182 |
2.8038 |
7.7100 |
1.7652 |
1.7639 |
| 3.0715 |
2.5186 |
7.1675 |
6.9445 |
2.5865 |
3.1282 |
4.4206 |
4.7606 |
| H11 |
2.1543 |
1.0963 |
5.3771 |
4.4443 |
2.7561 |
2.1525 |
6.3827 |
2.4971 |
2.5186 |
3.0715 |
| 1.7522 |
5.2287 |
5.5196 |
3.0588 |
2.5062 |
3.1021 |
2.5539 |
| H12 |
2.1543 |
1.0963 |
5.3771 |
4.4443 |
2.7561 |
2.1525 |
6.3827 |
2.4971 |
3.0715 |
2.5186 |
1.7522 |
| 5.5196 |
5.2287 |
2.5062 |
3.0588 |
2.5539 |
3.1021 |
| H13 |
6.7712 |
5.3715 |
1.0920 |
2.4289 |
2.9611 |
4.3953 |
1.7722 |
7.5219 |
6.9445 |
7.1675 |
5.2287 |
5.5196 |
| 1.7842 |
4.9263 |
4.5975 |
3.2146 |
2.6787 |
| H14 |
6.7712 |
5.3715 |
1.0920 |
2.4289 |
2.9611 |
4.3953 |
1.7722 |
7.5219 |
7.1675 |
6.9445 |
5.5196 |
5.2287 |
1.7842 |
| 4.5975 |
4.9263 |
2.6787 |
3.2146 |
| H15 |
2.7685 |
2.1559 |
4.4553 |
2.9055 |
2.1495 |
1.0958 |
5.1979 |
3.7731 |
3.1282 |
2.5865 |
3.0588 |
2.5062 |
4.9263 |
4.5975 |
| 1.7550 |
2.5036 |
3.0617 |
| H16 |
2.7685 |
2.1559 |
4.4553 |
2.9055 |
2.1495 |
1.0958 |
5.1979 |
3.7731 |
2.5865 |
3.1282 |
2.5062 |
3.0588 |
4.5975 |
4.9263 |
1.7550 |
| 3.0617 |
2.5036 |
| H17 |
4.2001 |
2.7831 |
2.9049 |
2.4081 |
1.0951 |
2.1611 |
3.9159 |
4.8812 |
4.7606 |
4.4206 |
3.1021 |
2.5539 |
3.2146 |
2.6787 |
2.5036 |
3.0617 |
| 1.7698 |
| H18 |
4.2001 |
2.7831 |
2.9049 |
2.4081 |
1.0951 |
2.1611 |
3.9159 |
4.8812 |
4.4206 |
4.7606 |
2.5539 |
3.1021 |
2.6787 |
3.2146 |
3.0617 |
2.5036 |
1.7698 |
|
Maximum atom distance is 8.4178Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.741 |
|
C2 |
C6 |
C5 |
112.479 |
|
C3 |
S4 |
C5 |
99.440 |
|
S4 |
C5 |
C6 |
110.361 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.629 |
|
C1 |
C2 |
H12 |
109.629 |
|
C2 |
C1 |
H8 |
111.479 |
|
C2 |
C1 |
H9 |
111.140 |
|
C2 |
C1 |
H10 |
111.140 |
|
C2 |
C6 |
H15 |
109.557 |
|
C2 |
C6 |
H16 |
109.557 |
|
S4 |
C3 |
H7 |
107.220 |
|
S4 |
C3 |
H13 |
111.395 |
|
S4 |
C3 |
H14 |
111.395 |
|
S4 |
C5 |
H17 |
109.023 |
|
S4 |
C5 |
H18 |
109.023 |
|
C5 |
C6 |
H15 |
109.327 |
|
C5 |
C6 |
H16 |
109.327 |
|
C6 |
C2 |
H11 |
109.264 |
|
C6 |
C2 |
H12 |
109.264 |
|
C6 |
C5 |
H17 |
110.282 |
|
C6 |
C5 |
H18 |
110.282 |
|
H7 |
C3 |
H13 |
108.583 |
|
H7 |
C3 |
H14 |
108.583 |
|
H8 |
C1 |
H9 |
107.699 |
|
H8 |
C1 |
H10 |
107.699 |
|
H9 |
C1 |
H10 |
107.497 |
|
H11 |
C2 |
H12 |
106.096 |
|
H13 |
C3 |
H14 |
109.558 |
|
H15 |
C6 |
H16 |
106.409 |
|
H17 |
C5 |
H18 |
107.814 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.