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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

B3LYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.8431 -0.2118 0.1504   -2.8433 -0.2085 0.1525
H2 3.6783 0.4037 -0.1984   -3.6780 0.4073 -0.1972
H3 2.9017 -0.2631 1.2435   -2.9013 -0.2574 1.2457
H4 2.9940 -1.2268 -0.2343   -2.9955 -1.2241 -0.2301
C5 -1.4515 1.3782 0.1955   1.4531 1.3771 0.1918
H6 -0.7403 2.1473 -0.1191   0.7425 2.1463 -0.1240
H7 -2.4413 1.6782 -0.1647   2.4430 1.6753 -0.1696
H8 -1.4841 1.3819 1.2921   1.4864 1.3830 1.2884
C9 1.4968 0.3590 -0.3052   -1.4966 0.3599 -0.3051
H10 1.4003 1.3877 0.0618   -1.3988 1.3893 0.0597
H11 1.4796 0.4241 -1.4016   -1.4800 0.4228 -1.4016
C12 0.3048 -0.4812 0.1683   -0.3052 -0.4805 0.1695
H13 0.2940 -0.5098 1.2681   -0.2938 -0.5068 1.2693
C14 -1.0734 -0.0130 -0.3335   1.0732 -0.0148 -0.3341
H15 -1.0245 0.0457 -1.4311   1.0237 0.0416 -1.4318
C16 -2.1554 -1.0383 0.0324   2.1543 -1.0406 0.0333
H17 -1.9212 -2.0285 -0.3728   1.9188 -2.0313 -0.3696
H18 -2.2472 -1.1386 1.1208   2.2466 -1.1387 1.1219
H19 -3.1351 -0.7396 -0.3553   3.1341 -0.7437 -0.3555
H20 0.4594 -1.5195 -0.1564   -0.4611 -1.5194 -0.1530
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 1.0946 1.0959 1.0959 4.5798 4.2987 5.6211 4.7507 1.5317 2.1560 2.1615 2.5526 2.7993 3.9513 4.1864 5.0678 5.1257 5.2642 6.0228 2.7361
H2 1.0946 1.7684 1.7687 5.2365 4.7508 6.2510 5.4617 2.1846 2.4951 2.5064 3.5069 3.7999 4.7719 4.8748 6.0137 6.1075 6.2635 6.9105 3.7500
H3 1.0959 1.7684 1.7667 4.7690 4.5750 5.8566 4.6845 2.1815 2.5251 3.0807 2.8191 2.6195 4.2838 4.7606 5.2575 5.3842 5.2242 6.2631 3.0827
H4 1.0959 1.7687 1.7667 5.1705 5.0342 6.1634 5.4027 2.1821 3.0763 2.5261 2.8196 3.1720 4.2459 4.3818 5.1598 4.9821 5.4143 6.1497 2.5527
C5 4.5798 5.2365 4.7690 5.1705 1.0938 1.0952 1.0971 3.1595 2.8550 3.4717 2.5579 2.7860 1.5357 2.1457 2.5222 3.4856 2.7971 2.7610 3.4889
H6 4.2987 4.7508 4.5750 5.0342 1.0938 1.7651 1.7694 2.8701 2.2785 3.0890 2.8432 3.1708 2.1963 2.4938 3.4891 4.3470 3.8217 3.7584 3.8583
H7 5.6211 6.2510 5.8566 6.1634 1.0952 1.7651 1.7682 4.1556 3.8592 4.2984 3.5093 3.7845 2.1817 2.5053 2.7387 3.7488 3.1024 2.5227 4.3174
H8 4.7507 5.4617 4.6845 5.4027 1.0971 1.7694 1.7682 3.5332 3.1359 4.1179 2.8168 2.5963 2.1810 3.0680 2.8098 3.8202 2.6390 3.1529 3.7807
C9 1.5317 2.1846 2.1815 2.1821 3.1595 2.8701 4.1556 3.5332 1.0965 1.0985 1.5333 2.1625 2.5971 2.7790 3.9249 4.1698 4.2771 4.7607 2.1511
H10 2.1560 2.4951 2.5251 3.0763 2.8550 2.2785 3.8592 3.1359 1.0965 1.7539 2.1689 2.5059 2.8701 3.1479 4.3046 4.7845 4.5615 5.0269 3.0635
H11 2.1615 2.5064 3.0807 2.5261 3.4717 3.0890 4.2984 4.1179 1.0985 1.7539 2.1597 3.0667 2.8017 2.5327 4.1723 4.3173 4.7637 4.8729 2.5237
C12 2.5526 3.5069 2.8191 2.8196 2.5579 2.8432 3.5093 2.8168 1.5333 2.1689 2.1597 1.1002 1.5396 2.1454 2.5262 2.7644 2.8022 3.4891 1.0989
H13 2.7993 3.7999 2.6195 3.1720 2.7860 3.1708 3.7845 2.5963 2.1625 2.5059 3.0667 1.1002 2.1637 3.0549 2.7939 3.1474 2.6219 3.8009 1.7539
C14 3.9513 4.7719 4.2838 4.2459 1.5357 2.1963 2.1817 2.1810 2.5971 2.8701 2.8017 1.5396 2.1637 1.1002 1.5349 2.1869 2.1817 2.1861 2.1565
H15 4.1864 4.8748 4.7606 4.3818 2.1457 2.4938 2.5053 3.0680 2.7790 3.1479 2.5327 2.1454 3.0549 1.1002 2.1438 2.4953 3.0675 2.4958 2.5053
C16 5.0678 6.0137 5.2575 5.1598 2.5222 3.4891 2.7387 2.8098 3.9249 4.3046 4.1723 2.5262 2.7939 1.5349 2.1438 1.0952 1.0968 1.0952 2.6654
H17 5.1257 6.1075 5.3842 4.9821 3.4856 4.3470 3.7488 3.8202 4.1698 4.7845 4.3173 2.7644 3.1474 2.1869 2.4953 1.0952 1.7689 1.7706 2.4440
H18 5.2642 6.2635 5.2242 5.4143 2.7971 3.8217 3.1024 2.6390 4.2771 4.5615 4.7637 2.8022 2.6219 2.1817 3.0675 1.0968 1.7689 1.7682 3.0169
H19 6.0228 6.9105 6.2631 6.1497 2.7610 3.7584 2.5227 3.1529 4.7607 5.0269 4.8729 3.4891 3.8009 2.1861 2.4958 1.0952 1.7706 1.7682 3.6836
H20 2.7361 3.7500 3.0827 2.5527 3.4889 3.8583 4.3174 3.7807 2.1511 3.0635 2.5237 1.0989 1.7539 2.1565 2.5053 2.6654 2.4440 3.0169 3.6836
Maximum atom distance is 6.9105Å 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 112.788 C5 C14 C12 112.560
C5 C14 C16 110.456 C9 C12 C14 115.382
C12 C14 C16 110.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 H10 109.117 C1 C9 H11 109.434
H2 C1 H3 107.665 H2 C1 H4 107.692
H2 C1 C9 111.488 H3 C1 H4 107.424
H3 C1 C9 111.168 H4 C1 C9 111.210
C5 C14 H15 107.838 H6 C5 H7 107.486
H6 C5 H8 107.724 H6 C5 C14 112.197
H7 C5 H8 107.518 H7 C5 C14 110.941
H8 C5 C14 110.773 C9 C12 H13 109.303
C9 C12 H20 108.491 H10 C9 H11 106.082
H10 C9 C12 110.019 H11 C9 C12 109.179
C12 C14 H15 107.549 H13 C12 C14 108.958
H13 C12 H20 105.795 C14 C12 H20 108.481
C14 C16 H17 111.410 C14 C16 H18 110.892
C14 C16 H19 111.349 H15 C14 C16 107.744
H17 C16 H18 107.598 H17 C16 H19 107.873
H18 C16 H19 107.537

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