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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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.8898 |
-2.0749 |
0.0000 |
|
3.5485 |
0.2538 |
0.0000 |
| C2 |
-2.2060 |
-0.7063 |
0.0000 |
|
2.2491 |
-0.5539 |
0.0000 |
| C3 |
2.2962 |
2.1324 |
0.0000 |
|
-3.0729 |
-0.6137 |
0.0000 |
| S4 |
1.8224 |
0.3737 |
0.0000 |
|
-1.7482 |
0.6362 |
0.0000 |
| C5 |
0.0000 |
0.5596 |
0.0000 |
|
-0.2931 |
-0.4767 |
0.0000 |
| C6 |
-0.6768 |
-0.8087 |
0.0000 |
|
1.0001 |
0.3344 |
0.0000 |
| H7 |
3.3878 |
2.1716 |
0.0000 |
|
-4.0234 |
-0.0753 |
0.0000 |
| H8 |
-3.9803 |
-1.9774 |
0.0000 |
|
4.4264 |
-0.4005 |
0.0000 |
| H9 |
-2.6052 |
-2.6567 |
0.8841 |
|
3.6108 |
0.8985 |
0.8841 |
| H10 |
-2.6052 |
-2.6567 |
-0.8841 |
|
3.6108 |
0.8985 |
-0.8841 |
| H11 |
-2.5299 |
-0.1320 |
0.8782 |
|
2.2242 |
-1.2127 |
0.8782 |
| H12 |
-2.5299 |
-0.1320 |
-0.8782 |
|
2.2242 |
-1.2127 |
-0.8782 |
| H13 |
1.9218 |
2.6386 |
0.8948 |
|
-3.0191 |
-1.2410 |
0.8948 |
| H14 |
1.9218 |
2.6386 |
-0.8948 |
|
-3.0191 |
-1.2410 |
-0.8948 |
| H15 |
-0.3475 |
-1.3772 |
-0.8791 |
|
1.0173 |
0.9911 |
-0.8791 |
| H16 |
-0.3475 |
-1.3772 |
0.8791 |
|
1.0173 |
0.9911 |
0.8791 |
| H17 |
-0.2932 |
1.1335 |
-0.8870 |
|
-0.3440 |
-1.1191 |
-0.8870 |
| H18 |
-0.2932 |
1.1335 |
0.8870 |
|
-0.3440 |
-1.1191 |
0.8870 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5299 |
6.6780 |
5.3104 |
3.9104 |
2.5497 |
7.5790 |
1.0949 |
1.0959 |
1.0959 |
2.1623 |
2.1623 |
6.7947 |
6.7947 |
2.7790 |
2.7790 |
4.2217 |
4.2217 |
| C2 |
1.5299 |
| 5.3223 |
4.1706 |
2.5434 |
1.5326 |
6.2907 |
2.1827 |
2.1783 |
2.1783 |
1.0982 |
1.0982 |
5.3877 |
5.3877 |
2.1626 |
2.1626 |
2.7983 |
2.7983 |
| C3 |
6.6780 |
5.3223 |
| 1.8214 |
2.7832 |
4.1819 |
1.0924 |
7.5023 |
6.9095 |
6.9095 |
5.4027 |
5.4027 |
1.0941 |
1.0941 |
4.4809 |
4.4809 |
2.9137 |
2.9137 |
| S4 |
5.3104 |
4.1706 |
1.8214 |
| 1.8319 |
2.7648 |
2.3839 |
6.2609 |
5.4377 |
5.4377 |
4.4687 |
4.4687 |
2.4372 |
2.4372 |
2.9235 |
2.9235 |
2.4165 |
2.4165 |
| C5 |
3.9104 |
2.5434 |
2.7832 |
1.8319 |
|
1.5265 |
3.7518 |
4.7201 |
4.2324 |
4.2324 |
2.7658 |
2.7658 |
2.9692 |
2.9692 |
2.1551 |
2.1551 |
1.0964 |
1.0964 |
| C6 |
2.5497 |
1.5326 |
4.1819 |
2.7648 |
1.5265 |
| 5.0401 |
3.5042 |
2.8135 |
2.8135 |
2.1594 |
2.1594 |
4.4087 |
4.4087 |
1.0975 |
1.0975 |
2.1693 |
2.1693 |
| H7 |
7.5790 |
6.2907 |
1.0924 |
2.3839 |
3.7518 |
5.0401 |
| 8.4560 |
7.7467 |
7.7467 |
6.4107 |
6.4107 |
1.7799 |
1.7799 |
5.2268 |
5.2268 |
3.9261 |
3.9261 |
| H8 |
1.0949 |
2.1827 |
7.5023 |
6.2609 |
4.7201 |
3.5042 |
8.4560 |
| 1.7703 |
1.7703 |
2.5061 |
2.5061 |
7.5460 |
7.5460 |
3.7856 |
3.7856 |
4.9050 |
4.9050 |
| H9 |
1.0959 |
2.1783 |
6.9095 |
5.4377 |
4.2324 |
2.8135 |
7.7467 |
1.7703 |
| 1.7682 |
2.5258 |
3.0799 |
6.9666 |
7.1901 |
3.1374 |
2.5951 |
4.7799 |
4.4397 |
| H10 |
1.0959 |
2.1783 |
6.9095 |
5.4377 |
4.2324 |
2.8135 |
7.7467 |
1.7703 |
1.7682 |
| 3.0799 |
2.5258 |
7.1901 |
6.9666 |
2.5951 |
3.1374 |
4.4397 |
4.7799 |
| H11 |
2.1623 |
1.0982 |
5.4027 |
4.4687 |
2.7658 |
2.1594 |
6.4107 |
2.5061 |
2.5258 |
3.0799 |
| 1.7564 |
5.2434 |
5.5350 |
3.0662 |
2.5126 |
3.1177 |
2.5699 |
| H12 |
2.1623 |
1.0982 |
5.4027 |
4.4687 |
2.7658 |
2.1594 |
6.4107 |
2.5061 |
3.0799 |
2.5258 |
1.7564 |
| 5.5350 |
5.2434 |
2.5126 |
3.0662 |
2.5699 |
3.1177 |
| H13 |
6.7947 |
5.3877 |
1.0941 |
2.4372 |
2.9692 |
4.4087 |
1.7799 |
7.5460 |
6.9666 |
7.1901 |
5.2434 |
5.5350 |
| 1.7896 |
4.9419 |
4.6126 |
3.2166 |
2.6779 |
| H14 |
6.7947 |
5.3877 |
1.0941 |
2.4372 |
2.9692 |
4.4087 |
1.7799 |
7.5460 |
7.1901 |
6.9666 |
5.5350 |
5.2434 |
1.7896 |
| 4.6126 |
4.9419 |
2.6779 |
3.2166 |
| H15 |
2.7790 |
2.1626 |
4.4809 |
2.9235 |
2.1551 |
1.0975 |
5.2268 |
3.7856 |
3.1374 |
2.5951 |
3.0662 |
2.5126 |
4.9419 |
4.6126 |
| 1.7582 |
2.5112 |
3.0701 |
| H16 |
2.7790 |
2.1626 |
4.4809 |
2.9235 |
2.1551 |
1.0975 |
5.2268 |
3.7856 |
2.5951 |
3.1374 |
2.5126 |
3.0662 |
4.6126 |
4.9419 |
1.7582 |
| 3.0701 |
2.5112 |
| H17 |
4.2217 |
2.7983 |
2.9137 |
2.4165 |
1.0964 |
2.1693 |
3.9261 |
4.9050 |
4.7799 |
4.4397 |
3.1177 |
2.5699 |
3.2166 |
2.6779 |
2.5112 |
3.0701 |
| 1.7741 |
| H18 |
4.2217 |
2.7983 |
2.9137 |
2.4165 |
1.0964 |
2.1693 |
3.9261 |
4.9050 |
4.4397 |
4.7799 |
2.5699 |
3.1177 |
2.6779 |
3.2166 |
3.0701 |
2.5112 |
1.7741 |
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Maximum atom distance is 8.4560Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.863 |
|
C2 |
C6 |
C5 |
112.694 |
|
C3 |
S4 |
C5 |
99.665 |
|
S4 |
C5 |
C6 |
110.766 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.589 |
|
C1 |
C2 |
H12 |
109.589 |
|
C2 |
C1 |
H8 |
111.553 |
|
C2 |
C1 |
H9 |
110.999 |
|
C2 |
C1 |
H10 |
110.999 |
|
C2 |
C6 |
H15 |
109.459 |
|
C2 |
C6 |
H16 |
109.459 |
|
S4 |
C3 |
H7 |
107.526 |
|
S4 |
C3 |
H13 |
111.036 |
|
S4 |
C3 |
H14 |
111.036 |
|
S4 |
C5 |
H17 |
108.744 |
|
S4 |
C5 |
H18 |
108.744 |
|
C5 |
C6 |
H15 |
109.299 |
|
C5 |
C6 |
H16 |
109.299 |
|
C6 |
C2 |
H11 |
109.201 |
|
C6 |
C2 |
H12 |
109.201 |
|
C6 |
C5 |
H17 |
110.327 |
|
C6 |
C5 |
H18 |
110.327 |
|
H7 |
C3 |
H13 |
108.797 |
|
H7 |
C3 |
H14 |
108.797 |
|
H8 |
C1 |
H9 |
107.779 |
|
H8 |
C1 |
H10 |
107.779 |
|
H9 |
C1 |
H10 |
107.558 |
|
H11 |
C2 |
H12 |
106.175 |
|
H13 |
C3 |
H14 |
109.576 |
|
H15 |
C6 |
H16 |
106.436 |
|
H17 |
C5 |
H18 |
107.860 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.