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Geometry for C6H14 (Hexane) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 INChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4307 2.9272 0.0000   1.8273 2.6975 0.0000
C2 -1.4307 -2.9272 0.0000   -1.8273 -2.6975 0.0000
C3 0.0087 0.7726 0.0000   0.6658 0.3919 0.0000
C4 -0.0087 -0.7726 0.0000   -0.6658 -0.3919 0.0000
C5 -1.4307 -1.3814 0.0000   -0.4864 -1.9284 0.0000
C6 1.4307 1.3814 0.0000   0.4864 1.9284 0.0000
H7 -2.4541 -3.3381 0.0000   -1.6745 -3.7896 0.0000
H8 2.4541 3.3381 0.0000   1.6745 3.7896 0.0000
H9 0.9053 3.3146 0.8895   2.4248 2.4345 0.8895
H10 0.9053 3.3146 -0.8895   2.4248 2.4345 -0.8895
H11 -0.9053 -3.3146 -0.8895   -2.4248 -2.4345 -0.8895
H12 -0.9053 -3.3146 0.8895   -2.4248 -2.4345 0.8895
H13 1.9685 1.0187 -0.8943   -0.0958 2.2145 -0.8943
H14 1.9685 1.0187 0.8943   -0.0958 2.2145 0.8943
H15 -1.9685 -1.0187 -0.8943   0.0958 -2.2145 -0.8943
H16 -1.9685 -1.0187 0.8943   0.0958 -2.2145 0.8943
H17 -0.5390 1.1400 0.8871   1.2571 0.0997 0.8871
H18 -0.5390 1.1400 -0.8871   1.2571 0.0997 -0.8871
H19 0.5390 -1.1400 -0.8871   -1.2571 -0.0997 -0.8871
H20 0.5390 -1.1400 0.8871   -1.2571 -0.0997 0.8871
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 6.5163 2.5816 3.9699 5.1723 1.5458 7.3719 1.1027 1.1033 1.1033 6.7238 6.7238 2.1752 2.1752 5.2844 5.2844 2.8037 2.8037 4.2573 4.2573
C2 6.5163 3.9699 2.5816 1.5458 5.1723 1.1027 7.3719 6.7238 6.7238 1.1033 1.1033 5.2844 5.2844 2.1752 2.1752 4.2573 4.2573 2.8037 2.8037
C3 2.5816 3.9699 1.5452 2.5907 1.5469 4.7919 3.5442 2.8385 2.8385 4.2816 4.2816 2.1682 2.1682 2.8139 2.8139 1.1055 1.1055 2.1740 2.1740
C4 3.9699 2.5816 1.5452 1.5469 2.5907 3.5442 4.7919 4.2816 4.2816 2.8385 2.8385 2.8139 2.8139 2.1682 2.1682 2.1740 2.1740 1.1055 1.1055
C5 5.1723 1.5458 2.5907 1.5469 3.9776 2.2081 6.1127 5.3199 5.3199 2.1920 2.1920 4.2562 4.2562 1.1048 1.1048 2.8178 2.8178 2.1737 2.1737
C6 1.5458 5.1723 1.5469 2.5907 3.9776 6.1127 2.2081 2.1920 2.1920 5.3199 5.3199 1.1048 1.1048 4.2562 4.2562 2.1737 2.1737 2.8178 2.8178
H7 7.3719 1.1027 4.7919 3.5442 2.2081 6.1127 8.2861 7.5057 7.5057 1.7862 1.7862 6.2722 6.2722 2.5327 2.5327 4.9505 4.9505 3.8179 3.8179
H8 1.1027 7.3719 3.5442 4.7919 6.1127 2.2081 8.2861 1.7862 1.7862 7.5057 7.5057 2.5327 2.5327 6.2722 6.2722 3.8179 3.8179 4.9505 4.9505
H9 1.1033 6.7238 2.8385 4.2816 5.3199 2.1920 7.5057 1.7862 1.7790 7.0986 6.8721 3.0957 2.5302 5.4972 5.1997 2.6105 3.1577 4.8099 4.4697
H10 1.1033 6.7238 2.8385 4.2816 5.3199 2.1920 7.5057 1.7862 1.7790 6.8721 7.0986 2.5302 3.0957 5.1997 5.4972 3.1577 2.6105 4.4697 4.8099
H11 6.7238 1.1033 4.2816 2.8385 2.1920 5.3199 1.7862 7.5057 7.0986 6.8721 1.7790 5.1997 5.4972 2.5302 3.0957 4.8099 4.4697 2.6105 3.1577
H12 6.7238 1.1033 4.2816 2.8385 2.1920 5.3199 1.7862 7.5057 6.8721 7.0986 1.7790 5.4972 5.1997 3.0957 2.5302 4.4697 4.8099 3.1577 2.6105
H13 2.1752 5.2844 2.1682 2.8139 4.2562 1.1048 6.2722 2.5327 3.0957 2.5302 5.1997 5.4972 1.7885 4.4330 4.7802 3.0783 2.5105 2.5892 3.1428
H14 2.1752 5.2844 2.1682 2.8139 4.2562 1.1048 6.2722 2.5327 2.5302 3.0957 5.4972 5.1997 1.7885 4.7802 4.4330 2.5105 3.0783 3.1428 2.5892
H15 5.2844 2.1752 2.8139 2.1682 1.1048 4.2562 2.5327 6.2722 5.4972 5.1997 2.5302 3.0957 4.4330 4.7802 1.7885 3.1428 2.5892 2.5105 3.0783
H16 5.2844 2.1752 2.8139 2.1682 1.1048 4.2562 2.5327 6.2722 5.1997 5.4972 3.0957 2.5302 4.7802 4.4330 1.7885 2.5892 3.1428 3.0783 2.5105
H17 2.8037 4.2573 1.1055 2.1740 2.8178 2.1737 4.9505 3.8179 2.6105 3.1577 4.8099 4.4697 3.0783 2.5105 3.1428 2.5892 1.7742 3.0836 2.5221
H18 2.8037 4.2573 1.1055 2.1740 2.8178 2.1737 4.9505 3.8179 3.1577 2.6105 4.4697 4.8099 2.5105 3.0783 2.5892 3.1428 1.7742 2.5221 3.0836
H19 4.2573 2.8037 2.1740 1.1055 2.1737 2.8178 3.8179 4.9505 4.8099 4.4697 2.6105 3.1577 2.5892 3.1428 2.5105 3.0783 3.0836 2.5221 1.7742
H20 4.2573 2.8037 2.1740 1.1055 2.1737 2.8178 3.8179 4.9505 4.4697 4.8099 3.1577 2.6105 3.1428 2.5892 3.0783 2.5105 2.5221 3.0836 1.7742
Maximum atom distance is 8.2861Å between atoms H7 and H8.
picture of Hexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 C3 113.178 C2 C5 C4 113.178
C3 C4 C5 113.825 C4 C3 C6 113.825
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H13 109.165 C1 C6 H14 109.165
C2 C5 H15 109.165 C2 C5 H16 109.165
C3 C4 H19 109.076 C3 C4 H20 109.076
C3 C6 H13 108.561 C3 C6 H14 108.561
C4 C3 H17 109.076 C4 C3 H18 109.076
C4 C5 H15 108.561 C4 C5 H16 108.561
C5 C2 H7 111.874 C5 C2 H11 110.557
C5 C2 H12 110.557 C5 C4 H19 108.943
C5 C4 H20 108.943 C6 C1 H8 111.874
C6 C1 H9 110.557 C6 C1 H10 110.557
C6 C3 H17 108.943 C6 C3 H18 108.943
H7 C2 H11 108.127 H7 C2 H12 108.127
H8 C1 H9 108.127 H8 C1 H10 108.127
H9 C1 H10 107.447 H11 C2 H12 107.447
H13 C6 H14 108.087 H15 C5 H16 108.087
H17 C3 H18 106.738 H19 C4 H20 106.738

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