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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.3080 |
-2.5223 |
0.0000 |
|
3.4083 |
0.2688 |
0.0000 |
| C2 |
-1.9205 |
-1.0384 |
0.0000 |
|
2.1125 |
-0.5515 |
0.0000 |
| C3 |
1.7776 |
2.2560 |
0.0000 |
|
-2.8389 |
-0.4361 |
0.0000 |
| S4 |
1.5156 |
0.7539 |
0.0000 |
|
-1.6224 |
0.4831 |
0.0000 |
| C5 |
0.0000 |
0.5917 |
0.0000 |
|
-0.4038 |
-0.4325 |
0.0000 |
| C6 |
-0.3975 |
-0.8903 |
0.0000 |
|
0.8981 |
0.3795 |
0.0000 |
| H7 |
2.8520 |
2.4506 |
0.0000 |
|
-3.7571 |
0.1547 |
0.0000 |
| H8 |
-3.3954 |
-2.6210 |
0.0000 |
|
4.2705 |
-0.4010 |
0.0000 |
| H9 |
-1.9041 |
-3.0193 |
0.8653 |
|
3.4522 |
0.9077 |
0.8653 |
| H10 |
-1.9041 |
-3.0193 |
-0.8653 |
|
3.4522 |
0.9077 |
-0.8653 |
| H11 |
-2.3295 |
-0.5715 |
0.8953 |
|
2.0928 |
-1.1719 |
0.8953 |
| H12 |
-2.3295 |
-0.5715 |
-0.8953 |
|
2.0928 |
-1.1719 |
-0.8953 |
| H13 |
1.3469 |
2.7342 |
0.9081 |
|
-2.8503 |
-1.0796 |
0.9081 |
| H14 |
1.3469 |
2.7342 |
-0.9081 |
|
-2.8503 |
-1.0796 |
-0.9081 |
| H15 |
0.0109 |
-1.3563 |
-0.8977 |
|
0.9176 |
0.9989 |
-0.8977 |
| H16 |
0.0109 |
-1.3563 |
0.8977 |
|
0.9176 |
0.9989 |
0.8977 |
| H17 |
-0.4319 |
1.0765 |
-0.8728 |
|
-0.4188 |
-1.0816 |
-0.8728 |
| H18 |
-0.4319 |
1.0765 |
0.8728 |
|
-0.4188 |
-1.0816 |
0.8728 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5337 |
6.2869 |
5.0353 |
3.8761 |
2.5126 |
7.1663 |
1.0918 |
1.0765 |
1.0765 |
2.1466 |
2.1466 |
6.4663 |
6.4663 |
2.7464 |
2.7464 |
4.1512 |
4.1512 |
| C2 |
1.5337 |
| 4.9528 |
3.8755 |
2.5191 |
1.5302 |
5.9119 |
2.1633 |
2.1617 |
2.1617 |
1.0894 |
1.0894 |
5.0728 |
5.0728 |
2.1535 |
2.1535 |
2.7295 |
2.7295 |
| C3 |
6.2869 |
4.9528 |
| 1.5248 |
2.4352 |
3.8250 |
1.0918 |
7.1095 |
6.4910 |
6.4910 |
5.0661 |
5.0661 |
1.1130 |
1.1130 |
4.1203 |
4.1203 |
2.6524 |
2.6524 |
| S4 |
5.0353 |
3.8755 |
1.5248 |
| 1.5243 |
2.5226 |
2.1598 |
5.9588 |
5.1653 |
5.1653 |
4.1645 |
4.1645 |
2.1851 |
2.1851 |
2.7429 |
2.7429 |
2.1584 |
2.1584 |
| C5 |
3.8761 |
2.5191 |
2.4352 |
1.5243 |
|
1.5344 |
3.4043 |
4.6744 |
4.1730 |
4.1730 |
2.7534 |
2.7534 |
2.6887 |
2.6887 |
2.1450 |
2.1450 |
1.0878 |
1.0878 |
| C6 |
2.5126 |
1.5302 |
3.8250 |
2.5226 |
1.5344 |
| 4.6606 |
3.4615 |
2.7479 |
2.7479 |
2.1531 |
2.1531 |
4.1236 |
4.1236 |
1.0908 |
1.0908 |
2.1520 |
2.1520 |
| H7 |
7.1663 |
5.9119 |
1.0918 |
2.1598 |
3.4043 |
4.6606 |
| 8.0468 |
7.3000 |
7.3000 |
6.0649 |
6.0649 |
1.7806 |
1.7806 |
4.8343 |
4.8343 |
3.6653 |
3.6653 |
| H8 |
1.0918 |
2.1633 |
7.1095 |
5.9588 |
4.6744 |
3.4615 |
8.0468 |
| 1.7695 |
1.7695 |
2.4775 |
2.4775 |
7.2105 |
7.2105 |
3.7427 |
3.7427 |
4.8182 |
4.8182 |
| H9 |
1.0765 |
2.1617 |
6.4910 |
5.1653 |
4.1730 |
2.7479 |
7.3000 |
1.7695 |
| 1.7306 |
2.4847 |
3.0451 |
6.6086 |
6.8422 |
3.0888 |
2.5365 |
4.6865 |
4.3523 |
| H10 |
1.0765 |
2.1617 |
6.4910 |
5.1653 |
4.1730 |
2.7479 |
7.3000 |
1.7695 |
1.7306 |
| 3.0451 |
2.4847 |
6.8422 |
6.6086 |
2.5365 |
3.0888 |
4.3523 |
4.6865 |
| H11 |
2.1466 |
1.0894 |
5.0661 |
4.1645 |
2.7534 |
2.1531 |
6.0649 |
2.4775 |
2.4847 |
3.0451 |
| 1.7906 |
4.9440 |
5.2626 |
3.0510 |
2.4685 |
3.0729 |
2.5134 |
| H12 |
2.1466 |
1.0894 |
5.0661 |
4.1645 |
2.7534 |
2.1531 |
6.0649 |
2.4775 |
3.0451 |
2.4847 |
1.7906 |
| 5.2626 |
4.9440 |
2.4685 |
3.0510 |
2.5134 |
3.0729 |
| H13 |
6.4663 |
5.0728 |
1.1130 |
2.1851 |
2.6887 |
4.1236 |
1.7806 |
7.2105 |
6.6086 |
6.8422 |
4.9440 |
5.2626 |
| 1.8163 |
4.6667 |
4.3032 |
3.0139 |
2.4317 |
| H14 |
6.4663 |
5.0728 |
1.1130 |
2.1851 |
2.6887 |
4.1236 |
1.7806 |
7.2105 |
6.8422 |
6.6086 |
5.2626 |
4.9440 |
1.8163 |
| 4.3032 |
4.6667 |
2.4317 |
3.0139 |
| H15 |
2.7464 |
2.1535 |
4.1203 |
2.7429 |
2.1450 |
1.0908 |
4.8343 |
3.7427 |
3.0888 |
2.5365 |
3.0510 |
2.4685 |
4.6667 |
4.3032 |
| 1.7955 |
2.4729 |
3.0413 |
| H16 |
2.7464 |
2.1535 |
4.1203 |
2.7429 |
2.1450 |
1.0908 |
4.8343 |
3.7427 |
2.5365 |
3.0888 |
2.4685 |
3.0510 |
4.3032 |
4.6667 |
1.7955 |
| 3.0413 |
2.4729 |
| H17 |
4.1512 |
2.7295 |
2.6524 |
2.1584 |
1.0878 |
2.1520 |
3.6653 |
4.8182 |
4.6865 |
4.3523 |
3.0729 |
2.5134 |
3.0139 |
2.4317 |
2.4729 |
3.0413 |
| 1.7455 |
| H18 |
4.1512 |
2.7295 |
2.6524 |
2.1584 |
1.0878 |
2.1520 |
3.6653 |
4.8182 |
4.3523 |
4.6865 |
2.5134 |
3.0729 |
2.4317 |
3.0139 |
3.0413 |
2.4729 |
1.7455 |
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Maximum atom distance is 8.0468Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
110.188 |
|
C2 |
C6 |
C5 |
110.570 |
|
C3 |
S4 |
C5 |
106.004 |
|
S4 |
C5 |
C6 |
111.125 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
108.653 |
|
C1 |
C2 |
H12 |
108.653 |
|
C2 |
C1 |
H8 |
109.820 |
|
C2 |
C1 |
H9 |
110.604 |
|
C2 |
C1 |
H10 |
110.604 |
|
C2 |
C6 |
H15 |
109.348 |
|
C2 |
C6 |
H16 |
109.348 |
|
S4 |
C3 |
H7 |
110.160 |
|
S4 |
C3 |
H13 |
110.896 |
|
S4 |
C3 |
H14 |
110.896 |
|
S4 |
C5 |
H17 |
110.328 |
|
S4 |
C5 |
H18 |
110.328 |
|
C5 |
C6 |
H15 |
108.400 |
|
C5 |
C6 |
H16 |
108.400 |
|
C6 |
C2 |
H11 |
109.401 |
|
C6 |
C2 |
H12 |
109.401 |
|
C6 |
C5 |
H17 |
109.120 |
|
C6 |
C5 |
H18 |
109.120 |
|
H7 |
C3 |
H13 |
107.715 |
|
H7 |
C3 |
H14 |
107.715 |
|
H8 |
C1 |
H9 |
109.385 |
|
H8 |
C1 |
H10 |
109.385 |
|
H9 |
C1 |
H10 |
106.989 |
|
H11 |
C2 |
H12 |
110.531 |
|
H13 |
C3 |
H14 |
109.353 |
|
H15 |
C6 |
H16 |
110.767 |
|
H17 |
C5 |
H18 |
106.705 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.