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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8895 |
-2.0731 |
0.0000 |
|
3.5462 |
0.2673 |
0.0000 |
| C2 |
-2.2052 |
-0.7031 |
0.0000 |
|
2.2490 |
-0.5467 |
0.0000 |
| C3 |
2.3006 |
2.1245 |
0.0000 |
|
-3.0700 |
-0.6176 |
0.0000 |
| S4 |
1.8173 |
0.3735 |
0.0000 |
|
-1.7463 |
0.6264 |
0.0000 |
| C5 |
0.0000 |
0.5648 |
0.0000 |
|
-0.2938 |
-0.4823 |
0.0000 |
| C6 |
-0.6740 |
-0.8085 |
0.0000 |
|
0.9963 |
0.3399 |
0.0000 |
| H7 |
3.3924 |
2.1497 |
0.0000 |
|
-4.0155 |
-0.0711 |
0.0000 |
| H8 |
-3.9795 |
-1.9715 |
0.0000 |
|
4.4242 |
-0.3865 |
0.0000 |
| H9 |
-2.6071 |
-2.6554 |
0.8844 |
|
3.6079 |
0.9115 |
0.8844 |
| H10 |
-2.6071 |
-2.6554 |
-0.8844 |
|
3.6079 |
0.9115 |
-0.8844 |
| H11 |
-2.5300 |
-0.1299 |
0.8785 |
|
2.2283 |
-1.2053 |
0.8785 |
| H12 |
-2.5300 |
-0.1299 |
-0.8785 |
|
2.2283 |
-1.2053 |
-0.8785 |
| H13 |
1.9321 |
2.6326 |
0.8954 |
|
-3.0196 |
-1.2432 |
0.8954 |
| H14 |
1.9321 |
2.6326 |
-0.8954 |
|
-3.0196 |
-1.2432 |
-0.8954 |
| H15 |
-0.3441 |
-1.3758 |
-0.8796 |
|
1.0096 |
0.9959 |
-0.8796 |
| H16 |
-0.3441 |
-1.3758 |
0.8796 |
|
1.0096 |
0.9959 |
0.8796 |
| H17 |
-0.2913 |
1.1378 |
-0.8877 |
|
-0.3431 |
-1.1232 |
-0.8877 |
| H18 |
-0.2913 |
1.1378 |
0.8877 |
|
-0.3431 |
-1.1232 |
0.8877 |
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 |
6.6751 |
5.3047 |
3.9125 |
2.5510 |
7.5693 |
1.0948 |
1.0958 |
1.0958 |
2.1627 |
2.1627 |
6.7965 |
6.7965 |
2.7819 |
2.7819 |
4.2248 |
4.2248 |
| C2 |
1.5315 |
| 5.3195 |
4.1640 |
2.5436 |
1.5348 |
6.2826 |
2.1811 |
2.1807 |
2.1807 |
1.0982 |
1.0982 |
5.3893 |
5.3893 |
2.1656 |
2.1656 |
2.7999 |
2.7999 |
| C3 |
6.6751 |
5.3195 |
| 1.8165 |
2.7795 |
4.1775 |
1.0921 |
7.4978 |
6.9076 |
6.9076 |
5.4027 |
5.4027 |
1.0935 |
1.0935 |
4.4744 |
4.4744 |
2.9120 |
2.9120 |
| S4 |
5.3047 |
4.1640 |
1.8165 |
| 1.8273 |
2.7575 |
2.3740 |
6.2531 |
5.4343 |
5.4343 |
4.4637 |
4.4637 |
2.4328 |
2.4328 |
2.9164 |
2.9164 |
2.4121 |
2.4121 |
| C5 |
3.9125 |
2.5436 |
2.7795 |
1.8273 |
|
1.5298 |
3.7444 |
4.7190 |
4.2366 |
4.2366 |
2.7668 |
2.7668 |
2.9683 |
2.9683 |
2.1582 |
2.1582 |
1.0960 |
1.0960 |
| C6 |
2.5510 |
1.5348 |
4.1775 |
2.7575 |
1.5298 |
| 5.0286 |
3.5041 |
2.8160 |
2.8160 |
2.1627 |
2.1627 |
4.4085 |
4.4085 |
1.0974 |
1.0974 |
2.1731 |
2.1731 |
| H7 |
7.5693 |
6.2826 |
1.0921 |
2.3740 |
3.7444 |
5.0286 |
| 8.4457 |
7.7373 |
7.7373 |
6.4065 |
6.4065 |
1.7798 |
1.7798 |
5.2119 |
5.2119 |
3.9220 |
3.9220 |
| H8 |
1.0948 |
2.1811 |
7.4978 |
6.2531 |
4.7190 |
3.5041 |
8.4457 |
| 1.7701 |
1.7701 |
2.5029 |
2.5029 |
7.5463 |
7.5463 |
3.7875 |
3.7875 |
4.9049 |
4.9049 |
| H9 |
1.0958 |
2.1807 |
6.9076 |
5.4343 |
4.2366 |
2.8160 |
7.7373 |
1.7701 |
| 1.7687 |
2.5268 |
3.0809 |
6.9690 |
7.1927 |
3.1417 |
2.5997 |
4.7845 |
4.4442 |
| H10 |
1.0958 |
2.1807 |
6.9076 |
5.4343 |
4.2366 |
2.8160 |
7.7373 |
1.7701 |
1.7687 |
| 3.0809 |
2.5268 |
7.1927 |
6.9690 |
2.5997 |
3.1417 |
4.4442 |
4.7845 |
| H11 |
2.1627 |
1.0982 |
5.4027 |
4.4637 |
2.7668 |
2.1627 |
6.4065 |
2.5029 |
2.5268 |
3.0809 |
| 1.7570 |
5.2480 |
5.5397 |
3.0695 |
2.5161 |
3.1207 |
2.5727 |
| H12 |
2.1627 |
1.0982 |
5.4027 |
4.4637 |
2.7668 |
2.1627 |
6.4065 |
2.5029 |
3.0809 |
2.5268 |
1.7570 |
| 5.5397 |
5.2480 |
2.5161 |
3.0695 |
2.5727 |
3.1207 |
| H13 |
6.7965 |
5.3893 |
1.0935 |
2.4328 |
2.9683 |
4.4085 |
1.7798 |
7.5463 |
6.9690 |
7.1927 |
5.2480 |
5.5397 |
| 1.7907 |
4.9395 |
4.6096 |
3.2183 |
2.6792 |
| H14 |
6.7965 |
5.3893 |
1.0935 |
2.4328 |
2.9683 |
4.4085 |
1.7798 |
7.5463 |
7.1927 |
6.9690 |
5.5397 |
5.2480 |
1.7907 |
| 4.6096 |
4.9395 |
2.6792 |
3.2183 |
| H15 |
2.7819 |
2.1656 |
4.4744 |
2.9164 |
2.1582 |
1.0974 |
5.2119 |
3.7875 |
3.1417 |
2.5997 |
3.0695 |
2.5161 |
4.9395 |
4.6096 |
| 1.7593 |
2.5141 |
3.0731 |
| H16 |
2.7819 |
2.1656 |
4.4744 |
2.9164 |
2.1582 |
1.0974 |
5.2119 |
3.7875 |
2.5997 |
3.1417 |
2.5161 |
3.0695 |
4.6096 |
4.9395 |
1.7593 |
| 3.0731 |
2.5141 |
| H17 |
4.2248 |
2.7999 |
2.9120 |
2.4121 |
1.0960 |
2.1731 |
3.9220 |
4.9049 |
4.7845 |
4.4442 |
3.1207 |
2.5727 |
3.2183 |
2.6792 |
2.5141 |
3.0731 |
| 1.7754 |
| H18 |
4.2248 |
2.7999 |
2.9120 |
2.4121 |
1.0960 |
2.1731 |
3.9220 |
4.9049 |
4.4442 |
4.7845 |
2.5727 |
3.1207 |
2.6792 |
3.2183 |
3.0731 |
2.5141 |
1.7754 |
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Maximum atom distance is 8.4457Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.602 |
|
C2 |
C6 |
C5 |
112.203 |
|
C3 |
S4 |
C5 |
99.424 |
|
S4 |
C5 |
C6 |
110.135 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.559 |
|
C1 |
C2 |
H12 |
109.559 |
|
C2 |
C1 |
H8 |
111.214 |
|
C2 |
C1 |
H9 |
111.113 |
|
C2 |
C1 |
H10 |
111.113 |
|
C2 |
C6 |
H15 |
109.599 |
|
C2 |
C6 |
H16 |
109.599 |
|
S4 |
C3 |
H7 |
106.752 |
|
S4 |
C3 |
H13 |
110.991 |
|
S4 |
C3 |
H14 |
110.991 |
|
S4 |
C5 |
H17 |
108.604 |
|
S4 |
C5 |
H18 |
108.604 |
|
C5 |
C6 |
H15 |
109.363 |
|
C5 |
C6 |
H16 |
109.363 |
|
C6 |
C2 |
H11 |
109.331 |
|
C6 |
C2 |
H12 |
109.331 |
|
C6 |
C5 |
H17 |
110.624 |
|
C6 |
C5 |
H18 |
110.624 |
|
H7 |
C3 |
H13 |
109.042 |
|
H7 |
C3 |
H14 |
109.042 |
|
H8 |
C1 |
H9 |
107.813 |
|
H8 |
C1 |
H10 |
107.813 |
|
H9 |
C1 |
H10 |
107.609 |
|
H11 |
C2 |
H12 |
106.259 |
|
H13 |
C3 |
H14 |
109.937 |
|
H15 |
C6 |
H16 |
106.553 |
|
H17 |
C5 |
H18 |
108.184 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.