return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H14 (Hexane) 1Ag C2H

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

B1B95/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4164 2.8887 0.0000   1.7674 2.6883 0.0000
C2 -1.4164 -2.8887 0.0000   -1.7674 -2.6883 0.0000
C3 0.0062 0.7650 0.0000   0.6556 0.3943 0.0000
C4 -0.0062 -0.7650 0.0000   -0.6556 -0.3943 0.0000
C5 -1.4164 -1.3605 0.0000   -0.4515 -1.9114 0.0000
C6 1.4164 1.3605 0.0000   0.4515 1.9114 0.0000
H7 -2.4337 -3.2913 0.0000   -1.5969 -3.7690 0.0000
H8 2.4337 3.2913 0.0000   1.5969 3.7690 0.0000
H9 0.9014 3.2799 0.8837   2.3661 2.4437 0.8837
H10 0.9014 3.2799 -0.8837   2.3661 2.4437 -0.8837
H11 -0.9014 -3.2799 -0.8837   -2.3661 -2.4437 -0.8837
H12 -0.9014 -3.2799 0.8837   -2.3661 -2.4437 0.8837
H13 1.9627 0.9913 -0.8779   -0.1442 2.1941 -0.8779
H14 1.9627 0.9913 0.8779   -0.1442 2.1941 0.8779
H15 -1.9627 -0.9913 -0.8779   0.1442 -2.1941 -0.8779
H16 -1.9627 -0.9913 0.8779   0.1442 -2.1941 0.8779
H17 -0.5418 1.1330 0.8788   1.2511 0.1095 0.8788
H18 -0.5418 1.1330 -0.8788   1.2511 0.1095 -0.8788
H19 0.5418 -1.1330 -0.8788   -1.2511 -0.1095 -0.8788
H20 0.5418 -1.1330 0.8788   -1.2511 -0.1095 0.8788
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 6.4346 2.5493 3.9209 5.1069 1.5282 7.2812 1.0940 1.0951 1.0951 6.6486 6.6486 2.1608 2.1608 5.2195 5.2195 2.7730 2.7730 4.2085 4.2085
C2 6.4346 3.9209 2.5493 1.5282 5.1069 1.0940 7.2812 6.6486 6.6486 1.0951 1.0951 5.2195 5.2195 2.1608 2.1608 4.2085 4.2085 2.7730 2.7730
C3 2.5493 3.9209 1.5300 2.5576 1.5308 4.7335 3.5035 2.8119 2.8119 4.2386 4.2386 2.1563 2.1563 2.7806 2.7806 1.0991 1.0991 2.1590 2.1590
C4 3.9209 2.5493 1.5300 1.5308 2.5576 3.5035 4.7335 4.2386 4.2386 2.8119 2.8119 2.7806 2.7806 2.1563 2.1563 2.1590 2.1590 1.0991 1.0991
C5 5.1069 1.5282 2.5576 1.5308 3.9279 2.1824 6.0384 5.2618 5.2618 2.1749 2.1749 4.2095 4.2095 1.0979 1.0979 2.7847 2.7847 2.1584 2.1584
C6 1.5282 5.1069 1.5308 2.5576 3.9279 6.0384 2.1824 2.1749 2.1749 5.2618 5.2618 1.0979 1.0979 4.2095 4.2095 2.1584 2.1584 2.7847 2.7847
H7 7.2812 1.0940 4.7335 3.5035 2.1824 6.0384 8.1866 7.4218 7.4218 1.7689 1.7689 6.1999 6.1999 2.5064 2.5064 4.8914 4.8914 3.7794 3.7794
H8 1.0940 7.2812 3.5035 4.7335 6.0384 2.1824 8.1866 1.7689 1.7689 7.4218 7.4218 2.5064 2.5064 6.1999 6.1999 3.7794 3.7794 4.8914 4.8914
H9 1.0951 6.6486 2.8119 4.2386 5.2618 2.1749 7.4218 1.7689 1.7675 7.0288 6.8029 3.0769 2.5227 5.4359 5.1426 2.5868 3.1302 4.7654 4.4275
H10 1.0951 6.6486 2.8119 4.2386 5.2618 2.1749 7.4218 1.7689 1.7675 6.8029 7.0288 2.5227 3.0769 5.1426 5.4359 3.1302 2.5868 4.4275 4.7654
H11 6.6486 1.0951 4.2386 2.8119 2.1749 5.2618 1.7689 7.4218 7.0288 6.8029 1.7675 5.1426 5.4359 2.5227 3.0769 4.7654 4.4275 2.5868 3.1302
H12 6.6486 1.0951 4.2386 2.8119 2.1749 5.2618 1.7689 7.4218 6.8029 7.0288 1.7675 5.4359 5.1426 3.0769 2.5227 4.4275 4.7654 3.1302 2.5868
H13 2.1608 5.2195 2.1563 2.7806 4.2095 1.0979 6.1999 2.5064 3.0769 2.5227 5.1426 5.4359 1.7557 4.3977 4.7352 3.0624 2.5084 2.5557 3.1012
H14 2.1608 5.2195 2.1563 2.7806 4.2095 1.0979 6.1999 2.5064 2.5227 3.0769 5.4359 5.1426 1.7557 4.7352 4.3977 2.5084 3.0624 3.1012 2.5557
H15 5.2195 2.1608 2.7806 2.1563 1.0979 4.2095 2.5064 6.1999 5.4359 5.1426 2.5227 3.0769 4.3977 4.7352 1.7557 3.1012 2.5557 2.5084 3.0624
H16 5.2195 2.1608 2.7806 2.1563 1.0979 4.2095 2.5064 6.1999 5.1426 5.4359 3.0769 2.5227 4.7352 4.3977 1.7557 2.5557 3.1012 3.0624 2.5084
H17 2.7730 4.2085 1.0991 2.1590 2.7847 2.1584 4.8914 3.7794 2.5868 3.1302 4.7654 4.4275 3.0624 2.5084 3.1012 2.5557 1.7577 3.0656 2.5117
H18 2.7730 4.2085 1.0991 2.1590 2.7847 2.1584 4.8914 3.7794 3.1302 2.5868 4.4275 4.7654 2.5084 3.0624 2.5557 3.1012 1.7577 2.5117 3.0656
H19 4.2085 2.7730 2.1590 1.0991 2.1584 2.7847 3.7794 4.8914 4.7654 4.4275 2.5868 3.1302 2.5557 3.1012 2.5084 3.0624 3.0656 2.5117 1.7577
H20 4.2085 2.7730 2.1590 1.0991 2.1584 2.7847 3.7794 4.8914 4.4275 4.7654 3.1302 2.5868 3.1012 2.5557 3.0624 2.5084 2.5117 3.0656 1.7577
Maximum atom distance is 8.1866Å 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 112.894 C2 C5 C4 112.894
C3 C4 C5 113.359 C4 C3 C6 113.359
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H13 109.649 C1 C6 H14 109.649
C2 C5 H15 109.649 C2 C5 H16 109.649
C3 C4 H19 109.315 C3 C4 H20 109.315
C3 C6 H13 109.121 C3 C6 H14 109.121
C4 C3 H17 109.315 C4 C3 H18 109.315
C4 C5 H15 109.121 C4 C5 H16 109.121
C5 C2 H7 111.591 C5 C2 H11 110.928
C5 C2 H12 110.928 C5 C4 H19 109.210
C5 C4 H20 109.210 C6 C1 H8 111.591
C6 C1 H9 110.928 C6 C1 H10 110.928
C6 C3 H17 109.210 C6 C3 H18 109.210
H7 C2 H11 107.811 H7 C2 H12 107.811
H8 C1 H9 107.811 H8 C1 H10 107.811
H9 C1 H10 107.605 H11 C2 H12 107.605
H13 C6 H14 106.183 H15 C5 H16 106.183
H17 C3 H18 106.182 H19 C4 H20 106.182

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