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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.8291 -0.2116 0.1472   -2.8292 -0.2082 0.1493
H2 3.6548 0.3982 -0.1989   -3.6545 0.4018 -0.1975
H3 2.8892 -0.2656 1.2286   -2.8887 -0.2599 1.2309
H4 2.9733 -1.2141 -0.2400   -2.9748 -1.2113 -0.2358
C5 -1.4604 1.3666 0.1940   1.4620 1.3654 0.1904
H6 -0.7703 2.1367 -0.1231   0.7726 2.1356 -0.1278
H7 -2.4449 1.6462 -0.1622   2.4466 1.6432 -0.1669
H8 -1.4896 1.3722 1.2792   1.4919 1.3731 1.2756
C9 1.4922 0.3649 -0.3002   -1.4919 0.3659 -0.3000
H10 1.4060 1.3798 0.0693   -1.4045 1.3815 0.0674
H11 1.4753 0.4314 -1.3844   -1.4756 0.4303 -1.3844
C12 0.3060 -0.4708 0.1710   -0.3064 -0.4701 0.1721
H13 0.2950 -0.4980 1.2587   -0.2948 -0.4952 1.2599
C14 -1.0665 -0.0124 -0.3318   1.0663 -0.0143 -0.3324
H15 -1.0194 0.0452 -1.4170   1.0186 0.0413 -1.4177
C16 -2.1347 -1.0409 0.0306   2.1336 -1.0432 0.0314
H17 -1.8951 -2.0169 -0.3745   1.8927 -2.0198 -0.3717
H18 -2.2253 -1.1433 1.1073   2.2247 -1.1435 1.1083
H19 -3.1049 -0.7505 -0.3548   3.1039 -0.7546 -0.3552
H20 0.4620 -1.4961 -0.1528   -0.4637 -1.4959 -0.1495
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 1.0833 1.0844 1.0843 4.5708 4.3062 5.6002 4.7372 1.5231 2.1363 2.1430 2.5365 2.7819 3.9300 4.1622 5.0339 5.0843 5.2285 5.9796 2.7098
H2 1.0833 1.7506 1.7509 5.2209 4.7550 6.2262 5.4405 2.1653 2.4683 2.4814 3.4794 3.7705 4.7411 4.8433 5.9701 6.0552 6.2176 6.8584 3.7128
H3 1.0844 1.7506 1.7503 4.7595 4.5815 5.8345 4.6753 2.1648 2.5001 3.0517 2.7988 2.6047 4.2599 4.7300 5.2226 5.3411 5.1907 6.2187 3.0518
H4 1.0843 1.7509 1.7503 5.1484 5.0255 6.1273 5.3772 2.1657 3.0463 2.5023 2.7992 3.1515 4.2158 4.3489 5.1181 4.9360 5.3708 6.0969 2.5286
C5 4.5708 5.2209 4.7595 5.1484 1.0815 1.0837 1.0857 3.1568 2.8691 3.4618 2.5489 2.7734 1.5275 2.1297 2.5055 3.4584 2.7783 2.7364 3.4656
H6 4.3062 4.7550 4.5815 5.0255 1.0815 1.7454 1.7517 2.8792 2.3123 3.0890 2.8361 3.1600 2.1794 2.4719 3.4615 4.3105 3.7933 3.7202 3.8362
H7 5.6002 6.2262 5.8345 6.1273 1.0837 1.7454 1.7508 4.1427 3.8671 4.2823 3.4872 3.7581 2.1633 2.4839 2.7118 3.7102 3.0726 2.4934 4.2807
H8 4.7372 5.4405 4.6753 5.3772 1.0857 1.7517 1.7508 3.5214 3.1383 4.0952 2.8016 2.5851 2.1660 3.0416 2.7925 3.7928 2.6265 3.1281 3.7532
C9 1.5231 2.1653 2.1648 2.1657 3.1568 2.8792 4.1427 3.5214 1.0836 1.0864 1.5255 2.1466 2.5866 2.7672 3.9038 4.1415 4.2515 4.7308 2.1321
H10 2.1363 2.4683 2.5001 3.0463 2.8691 2.3123 3.8671 3.1383 1.0836 1.7372 2.1552 2.4850 2.8658 3.1422 4.2893 4.7574 4.5421 5.0067 3.0350
H11 2.1430 2.4814 3.0517 2.5023 3.4618 3.0890 4.2823 4.0952 1.0864 1.7372 2.1449 3.0402 2.7867 2.5246 4.1475 4.2865 4.7311 4.8410 2.5018
C12 2.5365 3.4794 2.7988 2.7992 2.5489 2.8361 3.4872 2.8016 1.5255 2.1552 2.1449 1.0881 1.5319 2.1319 2.5104 2.7447 2.7815 3.4626 1.0865
H13 2.7819 3.7705 2.6047 3.1515 2.7734 3.1600 3.7581 2.5851 2.1466 2.4850 3.0402 1.0881 2.1493 3.0302 2.7760 3.1259 2.6060 3.7718 1.7368
C14 3.9300 4.7411 4.2599 4.2158 1.5275 2.1794 2.1633 2.1660 2.5866 2.8658 2.7867 1.5319 2.1493 1.0878 1.5265 2.1694 2.1663 2.1680 2.1377
H15 4.1622 4.8433 4.7300 4.3489 2.1297 2.4719 2.4839 3.0416 2.7672 3.1422 2.5246 2.1319 3.0302 1.0878 2.1258 2.4711 3.0396 2.4720 2.4836
C16 5.0339 5.9701 5.2226 5.1181 2.5055 3.4615 2.7118 2.7925 3.9038 4.2893 4.1475 2.5104 2.7760 1.5265 2.1258 1.0836 1.0854 1.0836 2.6426
H17 5.0843 6.0552 5.3411 4.9360 3.4584 4.3105 3.7102 3.7928 4.1415 4.7574 4.2865 2.7447 3.1259 2.1694 2.4711 1.0836 1.7516 1.7515 2.4241
H18 5.2285 6.2176 5.1907 5.3708 2.7783 3.7933 3.0726 2.6265 4.2515 4.5421 4.7311 2.7815 2.6060 2.1663 3.0396 1.0854 1.7516 1.7510 2.9890
H19 5.9796 6.8584 6.2187 6.0969 2.7364 3.7202 2.4934 3.1281 4.7308 5.0067 4.8410 3.4626 3.7718 2.1680 2.4720 1.0836 1.7515 1.7510 3.6496
H20 2.7098 3.7128 3.0518 2.5286 3.4656 3.8362 4.2807 3.7532 2.1321 3.0350 2.5018 1.0865 1.7368 2.1377 2.4836 2.6426 2.4241 2.9890 3.6496
Maximum atom distance is 6.8584Å 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 112.609 C5 C14 C12 112.839
C5 C14 C16 110.252 C9 C12 C14 115.555
C12 C14 C16 110.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 H10 108.910 C1 C9 H11 109.269
H2 C1 H3 107.723 H2 C1 H4 107.757
H2 C1 C9 111.235 H3 C1 H4 107.620
H3 C1 C9 111.125 H4 C1 C9 111.207
C5 C14 H15 107.862 H6 C5 H7 107.435
H6 C5 H8 107.856 H6 C5 C14 112.172
H7 C5 H8 107.619 H7 C5 C14 110.735
H8 C5 C14 110.833 C9 C12 H13 109.291
C9 C12 H20 108.256 H10 C9 H11 106.365
H10 C9 C12 110.239 H11 C9 C12 109.252
C12 C14 H15 107.728 H13 C12 C14 109.057
H13 C12 H20 106.006 C14 C12 H20 108.250
C14 C16 H17 111.311 C14 C16 H18 110.948
C14 C16 H19 111.194 H15 C14 C16 107.631
H17 C16 H18 107.722 H17 C16 H19 107.839
H18 C16 H19 107.660

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