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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
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8832 |
-2.0842 |
0.0000 |
|
3.5472 |
0.2718 |
0.0000 |
| C2 |
-2.2090 |
-0.7007 |
0.0000 |
|
2.2498 |
-0.5560 |
0.0000 |
| C3 |
2.2979 |
2.1314 |
0.0000 |
|
-3.0727 |
-0.6177 |
0.0000 |
| S4 |
1.8170 |
0.3755 |
0.0000 |
|
-1.7457 |
0.6287 |
0.0000 |
| C5 |
0.0000 |
0.5687 |
0.0000 |
|
-0.2970 |
-0.4850 |
0.0000 |
| C6 |
-0.6727 |
-0.8154 |
0.0000 |
|
0.9995 |
0.3441 |
0.0000 |
| H7 |
3.3920 |
2.1702 |
0.0000 |
|
-4.0261 |
-0.0795 |
0.0000 |
| H8 |
-3.9755 |
-1.9904 |
0.0000 |
|
4.4298 |
-0.3786 |
0.0000 |
| H9 |
-2.5877 |
-2.6562 |
0.8882 |
|
3.5940 |
0.9139 |
0.8882 |
| H10 |
-2.5877 |
-2.6562 |
-0.8882 |
|
3.5940 |
0.9139 |
-0.8882 |
| H11 |
-2.5289 |
-0.1335 |
0.8853 |
|
2.2264 |
-1.2067 |
0.8853 |
| H12 |
-2.5289 |
-0.1335 |
-0.8853 |
|
2.2264 |
-1.2067 |
-0.8853 |
| H13 |
1.9272 |
2.6422 |
0.8955 |
|
-3.0233 |
-1.2469 |
0.8955 |
| H14 |
1.9272 |
2.6422 |
-0.8955 |
|
-3.0233 |
-1.2469 |
-0.8955 |
| H15 |
-0.3484 |
-1.3772 |
-0.8864 |
|
1.0163 |
0.9926 |
-0.8864 |
| H16 |
-0.3484 |
-1.3772 |
0.8864 |
|
1.0163 |
0.9926 |
0.8864 |
| H17 |
-0.3055 |
1.1318 |
-0.8914 |
|
-0.3305 |
-1.1248 |
-0.8914 |
| H18 |
-0.3055 |
1.1318 |
0.8914 |
|
-0.3305 |
-1.1248 |
0.8914 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5390 |
6.6794 |
5.3049 |
3.9180 |
2.5488 |
7.5814 |
1.0964 |
1.0970 |
1.0970 |
2.1712 |
2.1712 |
6.8030 |
6.8030 |
2.7768 |
2.7768 |
4.2168 |
4.2168 |
| C2 |
1.5390 |
| 5.3229 |
4.1674 |
2.5478 |
1.5406 |
6.2940 |
2.1872 |
2.1809 |
2.1809 |
1.0990 |
1.0990 |
5.3931 |
5.3931 |
2.1692 |
2.1692 |
2.7886 |
2.7886 |
| C3 |
6.6794 |
5.3229 |
| 1.8205 |
2.7789 |
4.1842 |
1.0948 |
7.5063 |
6.8978 |
6.8978 |
5.4047 |
5.4047 |
1.0955 |
1.0955 |
4.4832 |
4.4832 |
2.9277 |
2.9277 |
| S4 |
5.3049 |
4.1674 |
1.8205 |
| 1.8273 |
2.7599 |
2.3878 |
6.2571 |
5.4205 |
5.4205 |
4.4643 |
4.4643 |
2.4397 |
2.4397 |
2.9235 |
2.9235 |
2.4232 |
2.4232 |
| C5 |
3.9180 |
2.5478 |
2.7789 |
1.8273 |
|
1.5389 |
3.7511 |
4.7280 |
4.2291 |
4.2291 |
2.7699 |
2.7699 |
2.9691 |
2.9691 |
2.1665 |
2.1665 |
1.0977 |
1.0977 |
| C6 |
2.5488 |
1.5406 |
4.1842 |
2.7599 |
1.5389 |
| 5.0434 |
3.5056 |
2.8009 |
2.8009 |
2.1666 |
2.1666 |
4.4177 |
4.4177 |
1.0985 |
1.0985 |
2.1728 |
2.1728 |
| H7 |
7.5814 |
6.2940 |
1.0948 |
2.3878 |
3.7511 |
5.0434 |
| 8.4612 |
7.7357 |
7.7357 |
6.4147 |
6.4147 |
1.7805 |
1.7805 |
5.2308 |
5.2308 |
3.9427 |
3.9427 |
| H8 |
1.0964 |
2.1872 |
7.5063 |
6.2571 |
4.7280 |
3.5056 |
8.4612 |
| 1.7772 |
1.7772 |
2.5148 |
2.5148 |
7.5568 |
7.5568 |
3.7839 |
3.7839 |
4.9001 |
4.9001 |
| H9 |
1.0970 |
2.1809 |
6.8978 |
5.4205 |
4.2291 |
2.8009 |
7.7357 |
1.7772 |
| 1.7765 |
2.5234 |
3.0843 |
6.9612 |
7.1861 |
3.1305 |
2.5789 |
4.7670 |
4.4224 |
| H10 |
1.0970 |
2.1809 |
6.8978 |
5.4205 |
4.2291 |
2.8009 |
7.7357 |
1.7772 |
1.7765 |
| 3.0843 |
2.5234 |
7.1861 |
6.9612 |
2.5789 |
3.1305 |
4.4224 |
4.7670 |
| H11 |
2.1712 |
1.0990 |
5.4047 |
4.4643 |
2.7699 |
2.1666 |
6.4147 |
2.5148 |
2.5234 |
3.0843 |
| 1.7706 |
5.2499 |
5.5437 |
3.0725 |
2.5103 |
3.1147 |
2.5582 |
| H12 |
2.1712 |
1.0990 |
5.4047 |
4.4643 |
2.7699 |
2.1666 |
6.4147 |
2.5148 |
3.0843 |
2.5234 |
1.7706 |
| 5.5437 |
5.2499 |
2.5103 |
3.0725 |
2.5582 |
3.1147 |
| H13 |
6.8030 |
5.3931 |
1.0955 |
2.4397 |
2.9691 |
4.4177 |
1.7805 |
7.5568 |
6.9612 |
7.1861 |
5.2499 |
5.5437 |
| 1.7910 |
4.9507 |
4.6189 |
3.2341 |
2.6956 |
| H14 |
6.8030 |
5.3931 |
1.0955 |
2.4397 |
2.9691 |
4.4177 |
1.7805 |
7.5568 |
7.1861 |
6.9612 |
5.5437 |
5.2499 |
1.7910 |
| 4.6189 |
4.9507 |
2.6956 |
3.2341 |
| H15 |
2.7768 |
2.1692 |
4.4832 |
2.9235 |
2.1665 |
1.0985 |
5.2308 |
3.7839 |
3.1305 |
2.5789 |
3.0725 |
2.5103 |
4.9507 |
4.6189 |
| 1.7729 |
2.5094 |
3.0754 |
| H16 |
2.7768 |
2.1692 |
4.4832 |
2.9235 |
2.1665 |
1.0985 |
5.2308 |
3.7839 |
2.5789 |
3.1305 |
2.5103 |
3.0725 |
4.6189 |
4.9507 |
1.7729 |
| 3.0754 |
2.5094 |
| H17 |
4.2168 |
2.7886 |
2.9277 |
2.4232 |
1.0977 |
2.1728 |
3.9427 |
4.9001 |
4.7670 |
4.4224 |
3.1147 |
2.5582 |
3.2341 |
2.6956 |
2.5094 |
3.0754 |
| 1.7828 |
| H18 |
4.2168 |
2.7886 |
2.9277 |
2.4232 |
1.0977 |
2.1728 |
3.9427 |
4.9001 |
4.4224 |
4.7670 |
2.5582 |
3.1147 |
2.6956 |
3.2341 |
3.0754 |
2.5094 |
1.7828 |
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Maximum atom distance is 8.4612Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
111.712 |
|
C2 |
C6 |
C5 |
111.651 |
|
C3 |
S4 |
C5 |
99.244 |
|
S4 |
C5 |
C6 |
109.849 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.661 |
|
C1 |
C2 |
H12 |
109.661 |
|
C2 |
C1 |
H8 |
111.072 |
|
C2 |
C1 |
H9 |
110.534 |
|
C2 |
C1 |
H10 |
110.534 |
|
C2 |
C6 |
H15 |
109.419 |
|
C2 |
C6 |
H16 |
109.419 |
|
S4 |
C3 |
H7 |
107.347 |
|
S4 |
C3 |
H13 |
111.122 |
|
S4 |
C3 |
H14 |
111.122 |
|
S4 |
C5 |
H17 |
109.330 |
|
S4 |
C5 |
H18 |
109.330 |
|
C5 |
C6 |
H15 |
109.328 |
|
C5 |
C6 |
H16 |
109.328 |
|
C6 |
C2 |
H11 |
109.188 |
|
C6 |
C2 |
H12 |
109.188 |
|
C6 |
C5 |
H17 |
109.858 |
|
C6 |
C5 |
H18 |
109.858 |
|
H7 |
C3 |
H13 |
108.759 |
|
H7 |
C3 |
H14 |
108.759 |
|
H8 |
C1 |
H9 |
108.238 |
|
H8 |
C1 |
H10 |
108.238 |
|
H9 |
C1 |
H10 |
108.128 |
|
H11 |
C2 |
H12 |
107.327 |
|
H13 |
C3 |
H14 |
109.648 |
|
H15 |
C6 |
H16 |
107.606 |
|
H17 |
C5 |
H18 |
108.591 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.