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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.8377 -0.2167 0.1453   -2.8379 -0.2133 0.1477
H2 3.6739 0.4071 -0.1880   -3.6736 0.4108 -0.1864
H3 2.8938 -0.2956 1.2373   -2.8933 -0.2898 1.2398
H4 2.9856 -1.2223 -0.2655   -2.9871 -1.2196 -0.2609
C5 -1.4413 1.3775 0.1933   1.4429 1.3763 0.1895
H6 -0.7330 2.1436 -0.1353   0.7353 2.1425 -0.1403
H7 -2.4372 1.6763 -0.1515   2.4390 1.6732 -0.1566
H8 -1.4540 1.3797 1.2907   1.4564 1.3808 1.2869
C9 1.4921 0.3650 -0.2940   -1.4919 0.3660 -0.2938
H10 1.3951 1.3844 0.0978   -1.3935 1.3861 0.0958
H11 1.4695 0.4537 -1.3889   -1.4699 0.4524 -1.3889
C12 0.3033 -0.4845 0.1635   -0.3037 -0.4838 0.1647
H13 0.2866 -0.5237 1.2631   -0.2863 -0.5207 1.2644
C14 -1.0726 -0.0141 -0.3361   1.0724 -0.0160 -0.3368
H15 -1.0243 0.0432 -1.4340   1.0234 0.0390 -1.4348
C16 -2.1556 -1.0341 0.0350   2.1545 -1.0364 0.0357
H17 -1.9215 -2.0269 -0.3649   1.9190 -2.0298 -0.3619
H18 -2.2431 -1.1251 1.1248   2.2426 -1.1253 1.1257
H19 -3.1350 -0.7343 -0.3536   3.1340 -0.7385 -0.3541
H20 0.4617 -1.5184 -0.1738   -0.4635 -1.5182 -0.1703
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 1.0952 1.0963 1.0963 4.5666 4.2895 5.6122 4.7202 1.5304 2.1557 2.1623 2.5486 2.8021 3.9451 4.1806 5.0610 5.1174 5.2535 6.0159 2.7280
H2 1.0952 1.7702 1.7705 5.2203 4.7370 6.2416 5.4248 2.1848 2.4959 2.5107 3.5042 3.8008 4.7674 4.8742 6.0091 6.1044 6.2516 6.9059 3.7451
H3 1.0963 1.7702 1.7679 4.7626 4.5812 5.8512 4.6598 2.1786 2.5233 3.0801 2.8106 2.6173 4.2764 4.7542 5.2428 5.3621 5.2047 6.2506 3.0662
H4 1.0963 1.7705 1.7679 5.1543 5.0174 6.1499 5.3761 2.1796 3.0752 2.5238 2.8148 3.1795 4.2348 4.3642 5.1534 4.9736 5.4112 6.1407 2.5429
C5 4.5666 5.2203 4.7626 5.1543 1.0939 1.0955 1.0975 3.1412 2.8380 3.4394 2.5517 2.7828 1.5339 2.1454 2.5201 3.4831 2.7881 2.7618 3.4845
H6 4.2895 4.7370 4.5812 5.0174 1.0939 1.7672 1.7712 2.8530 2.2715 3.0461 2.8408 3.1796 2.1935 2.4866 3.4858 4.3427 3.8149 3.7550 3.8521
H7 5.6122 6.2416 5.8512 6.1499 1.0955 1.7672 1.7705 4.1448 3.8515 4.2765 3.5040 3.7762 2.1803 2.5116 2.7313 3.7450 3.0845 2.5176 4.3139
H8 4.7202 5.4248 4.6598 5.3761 1.0975 1.7712 1.7705 3.4958 3.0888 4.0725 2.7989 2.5794 2.1759 3.0652 2.8099 3.8164 2.6314 3.1620 3.7701
C9 1.5304 2.1848 2.1786 2.1796 3.1412 2.8530 4.1448 3.4958 1.0964 1.0987 1.5310 2.1604 2.5929 2.7812 3.9206 4.1688 4.2644 4.7563 2.1501
H10 2.1557 2.4959 2.5233 3.0752 2.8380 2.2715 3.8515 3.0888 1.0964 1.7556 2.1654 2.4955 2.8694 3.1621 4.2966 4.7803 4.5375 5.0214 3.0612
H11 2.1623 2.5107 3.0801 2.5238 3.4394 3.0461 4.2765 4.0725 1.0987 1.7556 2.1564 3.0640 2.7910 2.5278 4.1692 4.3245 4.7534 4.8667 2.5261
C12 2.5486 3.5042 2.8106 2.8148 2.5517 2.8408 3.5040 2.7989 1.5310 2.1654 2.1564 1.1004 1.5375 2.1431 2.5228 2.7583 2.7962 3.4859 1.0990
H13 2.8021 3.8008 2.6173 3.1795 2.7828 3.1796 3.7762 2.5794 2.1604 2.4955 3.0640 1.1004 2.1597 3.0519 2.7808 3.1282 2.6039 3.7901 1.7563
C14 3.9451 4.7674 4.2764 4.2348 1.5339 2.1935 2.1803 2.1759 2.5929 2.8694 2.7910 1.5375 2.1597 1.1005 1.5333 2.1847 2.1768 2.1846 2.1548
H15 4.1806 4.8742 4.7542 4.3642 2.1454 2.4866 2.5116 3.0652 2.7812 3.1621 2.5278 2.1431 3.0519 1.1005 2.1444 2.4967 3.0656 2.4954 2.4969
C16 5.0610 6.0091 5.2428 5.1534 2.5201 3.4858 2.7313 2.8099 3.9206 4.2966 4.1692 2.5228 2.7808 1.5333 2.1444 1.0956 1.0971 1.0955 2.6698
H17 5.1174 6.1044 5.3621 4.9736 3.4831 4.3427 3.7450 3.8164 4.1688 4.7803 4.3245 2.7583 3.1282 2.1847 2.4967 1.0956 1.7708 1.7730 2.4443
H18 5.2535 6.2516 5.2047 5.4112 2.7881 3.8149 3.0845 2.6314 4.2644 4.5375 4.7534 2.7962 2.6039 2.1768 3.0656 1.0971 1.7708 1.7703 3.0260
H19 6.0159 6.9059 6.2506 6.1407 2.7618 3.7550 2.5176 3.1620 4.7563 5.0214 4.8667 3.4859 3.7901 2.1846 2.4954 1.0955 1.7730 1.7703 3.6855
H20 2.7280 3.7451 3.0662 2.5429 3.4845 3.8521 4.3139 3.7701 2.1501 3.0612 2.5261 1.0990 1.7563 2.1548 2.4969 2.6698 2.4443 3.0260 3.6855
Maximum atom distance is 6.9059Å 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 112.710 C5 C14 C12 112.364
C5 C14 C16 110.502 C9 C12 C14 115.344
C12 C14 C16 110.484
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 H10 109.183 C1 C9 H11 109.563
H2 C1 H3 107.762 H2 C1 H4 107.786
H2 C1 C9 111.559 H3 C1 H4 107.480
H3 C1 C9 110.995 H4 C1 C9 111.079
C5 C14 H15 107.919 H6 C5 H7 107.641
H6 C5 H8 107.854 H6 C5 C14 112.090
H7 C5 H8 107.675 H7 C5 C14 110.935
H8 C5 C14 110.472 C9 C12 H13 109.278
C9 C12 H20 108.562 H10 C9 H11 106.213
H10 C9 C12 109.899 H11 C9 C12 109.064
C12 C14 H15 107.505 H13 C12 C14 108.783
H13 C12 H20 105.979 C14 C12 H20 108.486
C14 C16 H17 111.321 C14 C16 H18 110.605
C14 C16 H19 111.321 H15 C14 C16 107.883
H17 C16 H18 107.723 H17 C16 H19 108.033
H18 C16 H19 107.679

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