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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 (1-Butanethiol, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 INChIKey=WGQKBCSACFQGQY-UHFFFAOYSA-N
HF/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0250 |
1.9190 |
-0.0069 |
|
0.0559 |
1.9183 |
-0.0238 |
| H2 |
-0.9940 |
2.0936 |
-0.3371 |
|
-0.9636 |
2.1066 |
-0.3448 |
| H3 |
0.0899 |
2.1741 |
1.0466 |
|
0.1362 |
2.1811 |
1.0268 |
| H4 |
0.6810 |
2.5845 |
-0.5592 |
|
0.7167 |
2.5683 |
-0.5887 |
| S5 |
-2.2095 |
-0.4178 |
-0.1835 |
|
-2.2178 |
-0.3833 |
-0.1568 |
| H6 |
-2.7113 |
-1.3668 |
0.6022 |
|
-2.7265 |
-1.3173 |
0.6423 |
| C7 |
-0.5351 |
-0.5243 |
0.4890 |
|
-0.5383 |
-0.5114 |
0.4991 |
| H8 |
-0.5348 |
-0.2907 |
1.5529 |
|
-0.5230 |
-0.2688 |
1.5609 |
| H9 |
-0.1647 |
-1.5415 |
0.3858 |
|
-0.1855 |
-1.5353 |
0.4008 |
| C10 |
0.4348 |
0.4453 |
-0.2367 |
|
0.4394 |
0.4361 |
-0.2450 |
| H11 |
0.3819 |
0.2425 |
-1.3072 |
|
0.3719 |
0.2252 |
-1.3131 |
| C12 |
2.5203 |
-1.1102 |
-0.2252 |
|
2.4995 |
-1.1529 |
-0.2419 |
| H13 |
3.5685 |
-1.1499 |
0.0563 |
|
3.5498 |
-1.2073 |
0.0289 |
| H14 |
2.0187 |
-1.9542 |
0.2363 |
|
1.9892 |
-1.9847 |
0.2321 |
| H15 |
2.4549 |
-1.2234 |
-1.3033 |
|
2.4208 |
-1.2742 |
-1.3183 |
| C16 |
1.9043 |
0.2311 |
0.2208 |
|
1.9100 |
0.2020 |
0.1988 |
| H17 |
2.5082 |
1.0387 |
-0.1882 |
|
2.5226 |
0.9962 |
-0.2234 |
| H18 |
1.9581 |
0.3121 |
1.3050 |
|
1.9766 |
0.2912 |
1.2817 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
H17 |
H18 |
| C1 |
|
1.0853 |
1.0859 |
1.0855 |
3.2380 |
4.3191 |
2.5553 |
2.7622 |
3.4879 |
1.5468 |
2.1515 |
3.9308 |
4.6882 |
4.3631 |
4.1785 |
2.5363 |
2.6409 |
2.8356 |
| H2 |
1.0853 |
| 1.7595 |
1.7596 |
2.7943 |
3.9756 |
2.7833 |
3.0771 |
3.7980 |
2.1837 |
2.5022 |
4.7569 |
5.6118 |
5.0784 |
4.8817 |
3.4901 |
3.6607 |
3.8191 |
| H3 |
1.0859 |
1.7595 |
| 1.7597 |
3.6767 |
4.5367 |
2.8254 |
2.5927 |
3.7825 |
2.1805 |
3.0588 |
4.2791 |
4.9122 |
4.6281 |
4.7600 |
2.7837 |
2.9431 |
2.6502 |
| H4 |
1.0855 |
1.7596 |
1.7597 |
| 4.1845 |
5.3356 |
3.4990 |
3.7692 |
4.3165 |
2.1774 |
2.4767 |
4.1408 |
4.7605 |
4.7982 |
4.2662 |
2.7647 |
2.4220 |
3.2048 |
| S5 |
3.2380 |
2.7943 |
3.6767 |
4.1845 |
| 1.3303 |
1.8076 |
2.4158 |
2.4017 |
2.7821 |
2.9006 |
4.7804 |
5.8291 |
4.5182 |
4.8641 |
4.1843 |
4.9375 |
4.4852 |
| H6 |
4.3191 |
3.9756 |
4.5367 |
5.3356 |
1.3303 |
| 2.3363 |
2.6074 |
2.5618 |
3.7262 |
3.9753 |
5.3028 |
6.3071 |
4.7803 |
5.5082 |
4.8992 |
5.8012 |
5.0115 |
| C7 |
2.5553 |
2.7833 |
2.8254 |
3.4990 |
1.8076 |
2.3363 |
|
1.0893 |
1.0874 |
1.5516 |
2.1576 |
3.1920 |
4.1735 |
2.9377 |
3.5554 |
2.5677 |
3.4876 |
2.7534 |
| H8 |
2.7622 |
3.0771 |
2.5927 |
3.7692 |
2.4158 |
2.6074 |
1.0893 |
| 1.7503 |
2.1644 |
3.0504 |
3.6287 |
4.4514 |
3.3198 |
4.2387 |
2.8278 |
3.7496 |
2.5767 |
| H9 |
3.4879 |
3.7980 |
3.7825 |
4.3165 |
2.4017 |
2.5618 |
1.0874 |
1.7503 |
| 2.1666 |
2.5194 |
2.7872 |
3.7680 |
2.2270 |
3.1331 |
2.7295 |
3.7592 |
2.9642 |
| C10 |
1.5468 |
2.1837 |
2.1805 |
2.1774 |
2.7821 |
3.7262 |
1.5516 |
2.1644 |
2.1666 |
|
1.0908 |
2.6018 |
3.5285 |
2.9138 |
2.8290 |
1.5539 |
2.1573 |
2.1714 |
| H11 |
2.1515 |
2.5022 |
3.0588 |
2.4767 |
2.9006 |
3.9753 |
2.1576 |
3.0504 |
2.5194 |
1.0908 |
| 2.7520 |
3.7353 |
3.1444 |
2.5389 |
2.1570 |
2.5313 |
3.0517 |
| C12 |
3.9308 |
4.7569 |
4.2791 |
4.1408 |
4.7804 |
5.3028 |
3.1920 |
3.6287 |
2.7872 |
2.6018 |
2.7520 |
|
1.0860 |
1.0849 |
1.0860 |
1.5419 |
2.1493 |
2.1635 |
| H13 |
4.6882 |
5.6118 |
4.9122 |
4.7605 |
5.8291 |
6.3071 |
4.1735 |
4.4514 |
3.7680 |
3.5285 |
3.7353 |
1.0860 |
| 1.7553 |
1.7590 |
2.1688 |
2.4442 |
2.5080 |
| H14 |
4.3631 |
5.0784 |
4.6281 |
4.7982 |
4.5182 |
4.7803 |
2.9377 |
3.3198 |
2.2270 |
2.9138 |
3.1444 |
1.0849 |
1.7553 |
| 1.7592 |
2.1884 |
3.0623 |
2.5064 |
| H15 |
4.1785 |
4.8817 |
4.7600 |
4.2662 |
4.8641 |
5.5082 |
3.5554 |
4.2387 |
3.1331 |
2.8290 |
2.5389 |
1.0860 |
1.7590 |
1.7592 |
| 2.1775 |
2.5226 |
3.0672 |
| C16 |
2.5363 |
3.4901 |
2.7837 |
2.7647 |
4.1843 |
4.8992 |
2.5677 |
2.8278 |
2.7295 |
1.5539 |
2.1570 |
1.5419 |
2.1688 |
2.1884 |
2.1775 |
|
1.0882 |
1.0886 |
| H17 |
2.6409 |
3.6607 |
2.9431 |
2.4220 |
4.9375 |
5.8012 |
3.4876 |
3.7496 |
3.7592 |
2.1573 |
2.5313 |
2.1493 |
2.4442 |
3.0623 |
2.5226 |
1.0882 |
| 1.7494 |
| H18 |
2.8356 |
3.8191 |
2.6502 |
3.2048 |
4.4852 |
5.0115 |
2.7534 |
2.5767 |
2.9642 |
2.1714 |
3.0517 |
2.1635 |
2.5080 |
2.5064 |
3.0672 |
1.0886 |
1.7494 |
|
Maximum atom distance is 6.3071Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
C7 |
111.121 |
|
C1 |
C10 |
C16 |
109.764 |
|
S5 |
C7 |
C10 |
111.602 |
|
C7 |
C10 |
C16 |
111.550 |
|
C10 |
C16 |
C12 |
114.366 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C10 |
H11 |
108.061 |
|
H2 |
C1 |
H3 |
108.271 |
|
H2 |
C1 |
H4 |
108.304 |
|
H2 |
C1 |
C10 |
110.908 |
|
H3 |
C1 |
H4 |
108.270 |
|
H3 |
C1 |
C10 |
110.609 |
|
H4 |
C1 |
C10 |
110.391 |
|
S5 |
C7 |
H8 |
110.548 |
|
S5 |
C7 |
H9 |
109.596 |
|
H6 |
S5 |
C7 |
95.025 |
|
C7 |
C10 |
H11 |
108.209 |
|
H8 |
C7 |
H9 |
107.052 |
|
H8 |
C7 |
C10 |
108.824 |
|
H9 |
C7 |
C10 |
109.099 |
|
C10 |
C16 |
H17 |
108.174 |
|
C10 |
C16 |
H18 |
109.247 |
|
H11 |
C10 |
C16 |
108.007 |
|
C12 |
C16 |
H17 |
108.372 |
|
C12 |
C16 |
H18 |
109.454 |
|
H13 |
C12 |
H14 |
107.913 |
|
H13 |
C12 |
H15 |
108.158 |
|
H13 |
C12 |
C16 |
110.024 |
|
H14 |
C12 |
H15 |
108.263 |
|
H14 |
C12 |
C16 |
111.653 |
|
H15 |
C12 |
C16 |
110.715 |
|
H17 |
C16 |
H18 |
106.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.