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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
Maximum atom distance is 6.9309Å between atoms H2 and H19.
picture of Pentane, 2-methyl-
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
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
H18 C16 H19 107.650

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.