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Geometry for C6H14 (Butane, 2,2-dimethyl-) 1A' C1

1910171554
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 INChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N

HF/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0303 -2.1981 0.0000   -2.1983 0.0120 0.0000
C2 0.8260 -0.8802 0.0000   -0.8870 0.8186 0.0000
C3 0.0000 0.4353 0.0000   0.4353 0.0036 0.0000
C4 0.9942 1.6194 0.0000   1.6111 1.0076 0.0000
C5 -0.8867 0.5315 1.2611   0.5389 -0.8823 1.2611
C6 -0.8867 0.5315 -1.2611   0.5389 -0.8823 -1.2611
H7 0.4680 2.5691 0.0000   2.5651 0.4894 0.0000
H8 0.7125 -3.0425 0.0000   -3.0484 0.6872 0.0000
H9 -0.2913 0.4368 2.1646   0.4392 -0.2877 2.1646
H10 -0.2913 0.4368 -2.1646   0.4392 -0.2877 -2.1646
H11 -1.6471 -0.2409 1.2786   -0.2272 -1.6491 1.2786
H12 -1.6471 -0.2409 -1.2786   -0.2272 -1.6491 -1.2786
H13 -1.3942 1.4908 1.2973   1.5024 -1.3817 1.2973
H14 -1.3942 1.4908 -1.2973   1.5024 -1.3817 -1.2973
H15 -0.5999 -2.2907 0.8772   -2.2856 -0.6189 0.8772
H16 -0.5999 -2.2907 -0.8772   -2.2856 -0.6189 -0.8772
H17 1.4783 -0.8699 0.8701   -0.8821 1.4710 0.8701
H18 1.4783 -0.8699 -0.8701   -0.8821 1.4710 -0.8701
H19 1.6328 1.5924 0.8779   1.5788 1.6460 0.8779
H20 1.6328 1.5924 -0.8779   1.5788 1.6460 -0.8779
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 1.5395 2.6336 3.9374 3.1436 3.1436 4.7873 1.0855 3.4252 3.4252 2.8774 2.8774 4.1618 4.1618 1.0840 1.0840 2.1490 2.1490 4.2079 4.2079
C2 1.5395 1.5533 2.5053 2.5528 2.5528 3.4678 2.1653 2.7692 2.7692 2.8565 2.8565 3.4977 3.4977 2.1891 2.1891 1.0875 1.0875 2.7451 2.7451
C3 2.6336 1.5533 1.5462 1.5447 1.5447 2.1845 3.5501 2.1841 2.1841 2.1921 2.1921 2.1773 2.1773 2.9258 2.9258 2.1554 2.1554 2.1853 2.1853
C4 3.9374 2.5053 1.5462 2.5123 2.5123 1.0857 4.6705 2.7815 2.7815 3.4746 3.4746 2.7210 2.7210 4.3127 4.3127 2.6810 2.6810 1.0859 1.0859
C5 3.1436 2.5528 1.5447 2.5123 2.5222 2.7527 4.1136 1.0862 3.4784 1.0841 2.7614 1.0858 2.7791 2.8626 3.5524 2.7767 3.4784 2.7605 3.4712
C6 3.1436 2.5528 1.5447 2.5123 2.5222 2.7527 4.1136 3.4784 1.0862 2.7614 1.0841 2.7791 1.0858 3.5524 2.8626 3.4784 2.7767 3.4712 2.7605
H7 4.7873 3.4678 2.1845 1.0857 2.7527 2.7527 5.6170 3.1319 3.1319 3.7423 3.7423 2.5126 2.5126 5.0525 5.0525 3.6884 3.6884 1.7554 1.7554
H8 1.0855 2.1653 3.5501 4.6705 4.1136 4.1136 5.6170 4.2189 4.2189 3.8797 3.8797 5.1645 5.1645 1.7484 1.7484 2.4625 2.4625 4.8063 4.8063
H9 3.4252 2.7692 2.1841 2.7815 1.0862 3.4784 3.1319 4.2189 4.3293 1.7557 3.7621 1.7549 3.7831 3.0318 4.0972 2.5524 3.7481 2.5872 3.7808
H10 3.4252 2.7692 2.1841 2.7815 3.4784 1.0862 3.1319 4.2189 4.3293 3.7621 1.7557 3.7831 1.7549 4.0972 3.0318 3.7481 2.5524 3.7808 2.5872
H11 2.8774 2.8565 2.1921 3.4746 1.0841 2.7614 3.7423 3.8797 1.7557 3.7621 2.5573 1.7502 3.1142 2.3365 3.1537 3.2142 3.8446 3.7789 4.3324
H12 2.8774 2.8565 2.1921 3.4746 2.7614 1.0841 3.7423 3.8797 3.7621 1.7557 2.5573 3.1142 1.7502 3.1537 2.3365 3.8446 3.2142 4.3324 3.7789
H13 4.1618 3.4977 2.1773 2.7210 1.0858 2.7791 2.5126 5.1645 1.7549 3.7831 1.7502 3.1142 2.5946 3.8868 4.4338 3.7425 4.3037 3.0576 3.7289
H14 4.1618 3.4977 2.1773 2.7210 2.7791 1.0858 2.5126 5.1645 3.7831 1.7549 3.1142 1.7502 2.5946 4.4338 3.8868 4.3037 3.7425 3.7289 3.0576
H15 1.0840 2.1891 2.9258 4.3127 2.8626 3.5524 5.0525 1.7484 3.0318 4.0972 2.3365 3.1537 3.8868 4.4338 1.7543 2.5175 3.0644 4.4792 4.8108
H16 1.0840 2.1891 2.9258 4.3127 3.5524 2.8626 5.0525 1.7484 4.0972 3.0318 3.1537 2.3365 4.4338 3.8868 1.7543 3.0644 2.5175 4.8108 4.4792
H17 2.1490 1.0875 2.1554 2.6810 2.7767 3.4784 3.6884 2.4625 2.5524 3.7481 3.2142 3.8446 3.7425 4.3037 2.5175 3.0644 1.7402 2.4671 3.0236
H18 2.1490 1.0875 2.1554 2.6810 3.4784 2.7767 3.6884 2.4625 3.7481 2.5524 3.8446 3.2142 4.3037 3.7425 3.0644 2.5175 1.7402 3.0236 2.4671
H19 4.2079 2.7451 2.1853 1.0859 2.7605 3.4712 1.7554 4.8063 2.5872 3.7808 3.7789 4.3324 3.0576 3.7289 4.4792 4.8108 2.4671 3.0236 1.7557
H20 4.2079 2.7451 2.1853 1.0859 3.4712 2.7605 1.7554 4.8063 3.7808 2.5872 4.3324 3.7789 3.7289 3.0576 4.8108 4.4792 3.0236 2.4671 1.7557
Maximum atom distance is 5.6170Å between atoms H7 and H8.
picture of Butane, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 116.756 C2 C3 C4 107.859
C2 C3 C5 110.979 C2 C3 C6 110.979
C4 C3 C5 108.749 C4 C3 C6 108.749
C5 C3 C6 109.459
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H17 108.550 C1 C2 H18 108.550
C2 C1 H8 109.945 C2 C1 H15 111.935
C2 C1 H16 111.935 C3 C2 H17 108.114
C3 C2 H18 108.114 C3 C4 H7 110.993
C3 C4 H19 111.044 C3 C4 H20 111.044
C3 C5 H9 111.039 C3 C5 H11 111.806
C3 C5 H13 110.519 C3 C6 H10 111.039
C3 C6 H12 111.806 C3 C6 H14 110.519
H7 C4 H19 107.866 H7 C4 H20 107.866
H8 C1 H15 107.393 H8 C1 H16 107.393
H9 C5 H11 107.994 H9 C5 H13 107.789
H10 C6 H12 107.994 H10 C6 H14 107.789
H11 C5 H13 107.528 H12 C6 H14 107.528
H15 C1 H16 108.027 H17 C2 H18 106.274
H19 C4 H20 107.882

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