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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 C6H14 (Pentane, 2-methyl-)
1A C1
1910171554
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 INChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.8474 |
-0.2194 |
0.1436 |
|
-2.8475 |
-0.2159 |
0.1461 |
| H2 |
3.6861 |
0.4113 |
-0.1835 |
|
-3.6858 |
0.4152 |
-0.1814 |
| H3 |
2.9040 |
-0.3120 |
1.2385 |
|
-2.9034 |
-0.3066 |
1.2412 |
| H4 |
2.9960 |
-1.2234 |
-0.2814 |
|
-2.9976 |
-1.2203 |
-0.2773 |
| C5 |
-1.4445 |
1.3823 |
0.1930 |
|
1.4462 |
1.3809 |
0.1897 |
| H6 |
-0.7351 |
2.1512 |
-0.1403 |
|
0.7375 |
2.1502 |
-0.1443 |
| H7 |
-2.4454 |
1.6820 |
-0.1495 |
|
2.4472 |
1.6789 |
-0.1540 |
| H8 |
-1.4531 |
1.3853 |
1.2945 |
|
1.4557 |
1.3857 |
1.2912 |
| C9 |
1.4968 |
0.3696 |
-0.2894 |
|
-1.4966 |
0.3708 |
-0.2889 |
| H10 |
1.4005 |
1.3881 |
0.1165 |
|
-1.3988 |
1.3899 |
0.1153 |
| H11 |
1.4736 |
0.4710 |
-1.3874 |
|
-1.4740 |
0.4704 |
-1.3871 |
| C12 |
0.3043 |
-0.4881 |
0.1614 |
|
-0.3047 |
-0.4875 |
0.1624 |
| H13 |
0.2860 |
-0.5354 |
1.2648 |
|
-0.2857 |
-0.5330 |
1.2659 |
| C14 |
-1.0766 |
-0.0146 |
-0.3386 |
|
1.0763 |
-0.0164 |
-0.3394 |
| H15 |
-1.0302 |
0.0423 |
-1.4411 |
|
1.0291 |
0.0388 |
-1.4419 |
| C16 |
-2.1640 |
-1.0367 |
0.0366 |
|
2.1628 |
-1.0391 |
0.0367 |
| H17 |
-1.9308 |
-2.0342 |
-0.3633 |
|
1.9282 |
-2.0370 |
-0.3615 |
| H18 |
-2.2508 |
-1.1258 |
1.1307 |
|
2.2503 |
-1.1266 |
1.1308 |
| H19 |
-3.1471 |
-0.7357 |
-0.3531 |
|
3.1460 |
-0.7399 |
-0.3543 |
| H20 |
0.4656 |
-1.5230 |
-0.1852 |
|
-0.4675 |
-1.5228 |
-0.1824 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
C16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.0992 |
1.1003 |
1.1003 |
4.5813 |
4.3053 |
5.6316 |
4.7322 |
1.5357 |
2.1630 |
2.1698 |
2.5573 |
2.8138 |
3.9588 |
4.1971 |
5.0787 |
5.1363 |
5.2714 |
6.0372 |
2.7351 |
| H2 |
1.0992 |
| 1.7768 |
1.7770 |
5.2352 |
4.7515 |
6.2619 |
5.4355 |
2.1923 |
2.5036 |
2.5196 |
3.5163 |
3.8150 |
4.7842 |
4.8950 |
6.0306 |
6.1288 |
6.2719 |
6.9309 |
3.7568 |
| H3 |
1.1003 |
1.7768 |
| 1.7746 |
4.7826 |
4.6056 |
5.8753 |
4.6763 |
2.1861 |
2.5318 |
3.0911 |
2.8196 |
2.6277 |
4.2919 |
4.7732 |
5.2587 |
5.3765 |
5.2198 |
6.2713 |
3.0724 |
| H4 |
1.1003 |
1.7770 |
1.7746 |
| 5.1703 |
5.0328 |
6.1699 |
5.3929 |
2.1875 |
3.0861 |
2.5321 |
2.8253 |
3.1951 |
4.2486 |
4.3768 |
5.1732 |
4.9938 |
5.4344 |
6.1629 |
2.5499 |
| C5 |
4.5813 |
5.2352 |
4.7826 |
5.1703 |
|
1.0980 |
1.0995 |
1.1015 |
3.1479 |
2.8461 |
3.4414 |
2.5607 |
2.7965 |
1.5392 |
2.1535 |
2.5285 |
3.4954 |
2.7964 |
2.7718 |
3.4974 |
| H6 |
4.3053 |
4.7515 |
4.6056 |
5.0328 |
1.0980 |
| 1.7735 |
1.7778 |
2.8598 |
2.2824 |
3.0425 |
2.8526 |
3.1992 |
2.2015 |
2.4954 |
3.4980 |
4.3586 |
3.8278 |
3.7679 |
3.8657 |
| H7 |
5.6316 |
6.2619 |
5.8753 |
6.1699 |
1.0995 |
1.7735 |
| 1.7770 |
4.1573 |
3.8663 |
4.2845 |
3.5166 |
3.7917 |
2.1881 |
2.5219 |
2.7395 |
3.7577 |
3.0920 |
2.5257 |
4.3298 |
| H8 |
4.7322 |
5.4355 |
4.6763 |
5.3929 |
1.1015 |
1.7778 |
1.7770 |
| 3.4989 |
3.0872 |
4.0735 |
2.8075 |
2.5912 |
2.1837 |
3.0767 |
2.8202 |
3.8300 |
2.6399 |
3.1753 |
3.7854 |
| C9 |
1.5357 |
2.1923 |
2.1861 |
2.1875 |
3.1479 |
2.8598 |
4.1573 |
3.4989 |
|
1.1007 |
1.1029 |
1.5365 |
2.1681 |
2.6024 |
2.7963 |
3.9351 |
4.1871 |
4.2776 |
4.7741 |
2.1578 |
| H10 |
2.1630 |
2.5036 |
2.5318 |
3.0861 |
2.8461 |
2.2824 |
3.8663 |
3.0872 |
1.1007 |
| 1.7630 |
2.1735 |
2.5021 |
2.8828 |
3.1852 |
4.3118 |
4.8000 |
4.5476 |
5.0410 |
3.0724 |
| H11 |
2.1698 |
2.5196 |
3.0911 |
2.5321 |
3.4414 |
3.0425 |
4.2845 |
4.0735 |
1.1029 |
1.7630 |
| 2.1646 |
3.0753 |
2.7998 |
2.5407 |
4.1872 |
4.3490 |
4.7709 |
4.8863 |
2.5372 |
| C12 |
2.5573 |
3.5163 |
2.8196 |
2.8253 |
2.5607 |
2.8526 |
3.5166 |
2.8075 |
1.5365 |
2.1735 |
2.1646 |
|
1.1046 |
1.5430 |
2.1517 |
2.5316 |
2.7679 |
2.8062 |
3.4983 |
1.1033 |
| H13 |
2.8138 |
3.8150 |
2.6277 |
3.1951 |
2.7965 |
3.1992 |
3.7917 |
2.5912 |
2.1681 |
2.5021 |
3.0753 |
1.1046 |
| 2.1676 |
3.0639 |
2.7860 |
3.1323 |
2.6081 |
3.8005 |
1.7636 |
| C14 |
3.9588 |
4.7842 |
4.2919 |
4.2486 |
1.5392 |
2.2015 |
2.1881 |
2.1837 |
2.6024 |
2.8828 |
2.7998 |
1.5430 |
2.1676 |
|
1.1049 |
1.5388 |
2.1929 |
2.1846 |
2.1925 |
2.1627 |
| H15 |
4.1971 |
4.8950 |
4.7732 |
4.3768 |
2.1535 |
2.4954 |
2.5219 |
3.0767 |
2.7963 |
3.1852 |
2.5407 |
2.1517 |
3.0639 |
1.1049 |
| 2.1525 |
2.5069 |
3.0771 |
2.5041 |
2.5029 |
| C16 |
5.0787 |
6.0306 |
5.2587 |
5.1732 |
2.5285 |
3.4980 |
2.7395 |
2.8202 |
3.9351 |
4.3118 |
4.1872 |
2.5316 |
2.7860 |
1.5388 |
2.1525 |
|
1.0997 |
1.1011 |
1.0996 |
2.6833 |
| H17 |
5.1363 |
6.1288 |
5.3765 |
4.9938 |
3.4954 |
4.3586 |
3.7577 |
3.8300 |
4.1871 |
4.8000 |
4.3490 |
2.7679 |
3.1323 |
2.1929 |
2.5069 |
1.0997 |
| 1.7775 |
1.7792 |
2.4567 |
| H18 |
5.2714 |
6.2719 |
5.2198 |
5.4344 |
2.7964 |
3.8278 |
3.0920 |
2.6399 |
4.2776 |
4.5476 |
4.7709 |
2.8062 |
2.6081 |
2.1846 |
3.0771 |
1.1011 |
1.7775 |
| 1.7769 |
3.0444 |
| H19 |
6.0372 |
6.9309 |
6.2713 |
6.1629 |
2.7718 |
3.7679 |
2.5257 |
3.1753 |
4.7741 |
5.0410 |
4.8863 |
3.4983 |
3.8005 |
2.1925 |
2.5041 |
1.0996 |
1.7792 |
1.7769 |
| 3.7013 |
| H20 |
2.7351 |
3.7568 |
3.0724 |
2.5499 |
3.4974 |
3.8657 |
4.3298 |
3.7854 |
2.1578 |
3.0724 |
2.5372 |
1.1033 |
1.7636 |
2.1627 |
2.5029 |
2.6833 |
2.4567 |
3.0444 |
3.7013 |
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Maximum atom distance is 6.9309Å
between atoms H2 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
C12 |
112.741 |
|
C5 |
C14 |
C12 |
112.346 |
|
C5 |
C14 |
C16 |
110.479 |
|
C9 |
C12 |
C14 |
115.315 |
|
C12 |
C14 |
C16 |
110.495 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C9 |
H10 |
109.154 |
|
C1 |
C9 |
H11 |
109.519 |
|
H2 |
C1 |
H3 |
107.736 |
|
H2 |
C1 |
H4 |
107.752 |
|
H2 |
C1 |
C9 |
111.517 |
|
H3 |
C1 |
H4 |
107.483 |
|
H3 |
C1 |
C9 |
111.050 |
|
H4 |
C1 |
C9 |
111.120 |
|
C5 |
C14 |
H15 |
107.905 |
|
H6 |
C5 |
H7 |
107.585 |
|
H6 |
C5 |
H8 |
107.816 |
|
H6 |
C5 |
C14 |
112.135 |
|
H7 |
C5 |
H8 |
107.655 |
|
H7 |
C5 |
C14 |
110.936 |
|
H8 |
C5 |
C14 |
110.534 |
|
C9 |
C12 |
H13 |
109.241 |
|
C9 |
C12 |
H20 |
108.549 |
|
H10 |
C9 |
H11 |
106.230 |
|
H10 |
C9 |
C12 |
109.919 |
|
H11 |
C9 |
C12 |
109.067 |
|
C12 |
C14 |
H15 |
107.553 |
|
H13 |
C12 |
C14 |
108.802 |
|
H13 |
C12 |
H20 |
106.018 |
|
C14 |
C12 |
H20 |
108.514 |
|
C14 |
C16 |
H17 |
111.367 |
|
C14 |
C16 |
H18 |
110.667 |
|
C14 |
C16 |
H19 |
111.331 |
|
H15 |
C14 |
C16 |
107.881 |
|
H17 |
C16 |
H18 |
107.702 |
|
H17 |
C16 |
H19 |
107.960 |
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H18 |
C16 |
H19 |
107.650 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.