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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0300 -2.1900 0.0000   -2.1902 0.0102 0.0000
C2 0.8161 -0.8780 0.0000   -0.8853 0.8081 0.0000
C3 0.0000 0.4338 0.0000   0.4337 0.0039 0.0000
C4 0.9923 1.6061 0.0000   1.5970 1.0068 0.0000
C5 -0.8815 0.5337 1.2533   0.5416 -0.8766 1.2533
C6 -0.8815 0.5337 -1.2533   0.5416 -0.8766 -1.2533
H7 0.4743 2.5606 0.0000   2.5562 0.4974 0.0000
H8 0.7143 -3.0326 0.0000   -3.0390 0.6869 0.0000
H9 -0.2907 0.4395 2.1602   0.4421 -0.2867 2.1602
H10 -0.2907 0.4395 -2.1602   0.4421 -0.2867 -2.1602
H11 -1.6464 -0.2346 1.2764   -0.2197 -1.6485 1.2764
H12 -1.6464 -0.2346 -1.2764   -0.2197 -1.6485 -1.2764
H13 -1.3888 1.4932 1.2922   1.5057 -1.3752 1.2922
H14 -1.3888 1.4932 -1.2922   1.5057 -1.3752 -1.2922
H15 -0.6008 -2.2908 0.8763   -2.2853 -0.6215 0.8763
H16 -0.6008 -2.2908 -0.8763   -2.2853 -0.6215 -0.8763
H17 1.4728 -0.8699 0.8676   -0.8832 1.4648 0.8676
H18 1.4728 -0.8699 -0.8676   -0.8832 1.4648 -0.8676
H19 1.6335 1.5812 0.8764   1.5664 1.6477 0.8764
H20 1.6335 1.5812 -0.8764   1.5664 1.6477 -0.8764
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 1.5295 2.6240 3.9162 3.1337 3.1337 4.7713 1.0855 3.4182 3.4182 2.8746 2.8746 4.1532 4.1532 1.0844 1.0844 2.1394 2.1394 4.1907 4.1907
C2 1.5295 1.5449 2.4903 2.5388 2.5388 3.4555 2.1571 2.7618 2.7618 2.8473 2.8473 3.4862 3.4862 2.1844 2.1844 1.0881 1.0881 2.7357 2.7357
C3 2.6240 1.5449 1.5359 1.5355 1.5355 2.1790 3.5392 2.1797 2.1797 2.1878 2.1878 2.1727 2.1727 2.9244 2.9244 2.1497 2.1497 2.1801 2.1801
C4 3.9162 2.4903 1.5359 2.4964 2.4964 1.0860 4.6470 2.7701 2.7701 3.4612 3.4612 2.7115 2.7115 4.3002 4.3002 2.6672 2.6672 1.0862 1.0862
C5 3.1337 2.5388 1.5355 2.4964 2.5065 2.7417 4.1032 1.0865 3.4655 1.0844 2.7522 1.0860 2.7672 2.8633 3.5485 2.7679 3.4656 2.7503 3.4580
C6 3.1337 2.5388 1.5355 2.4964 2.5065 2.7417 4.1032 3.4655 1.0865 2.7522 1.0844 2.7672 1.0860 3.5485 2.8633 3.4656 2.7679 3.4580 2.7503
H7 4.7713 3.4555 2.1790 1.0860 2.7417 2.7417 5.5983 3.1226 3.1226 3.7336 3.7336 2.5060 2.5060 5.0458 5.0458 3.6766 3.6766 1.7524 1.7524
H8 1.0855 2.1571 3.5392 4.6470 4.1032 4.1032 5.5983 4.2110 4.2110 3.8770 3.8770 5.1552 5.1552 1.7458 1.7458 2.4506 2.4506 4.7855 4.7855
H9 3.4182 2.7618 2.1797 2.7701 1.0865 3.4655 3.1226 4.2110 4.3205 1.7532 3.7554 1.7519 3.7730 3.0331 4.0953 2.5486 3.7406 2.5796 3.7719
H10 3.4182 2.7618 2.1797 2.7701 3.4655 1.0865 3.1226 4.2110 4.3205 3.7554 1.7532 3.7730 1.7519 4.0953 3.0331 3.7406 2.5486 3.7719 2.5796
H11 2.8746 2.8473 2.1878 3.4612 1.0844 2.7522 3.7336 3.8770 1.7532 3.7554 2.5527 1.7470 3.1063 2.3412 3.1552 3.2094 3.8379 3.7703 4.3231
H12 2.8746 2.8473 2.1878 3.4612 2.7522 1.0844 3.7336 3.8770 3.7554 1.7532 2.5527 3.1063 1.7470 3.1552 2.3412 3.8379 3.2094 4.3231 3.7703
H13 4.1532 3.4862 2.1727 2.7115 1.0860 2.7672 2.5060 5.1552 1.7519 3.7730 1.7470 3.1063 2.5844 3.8875 4.4319 3.7353 4.2939 3.0519 3.7208
H14 4.1532 3.4862 2.1727 2.7115 2.7672 1.0860 2.5060 5.1552 3.7730 1.7519 3.1063 1.7470 2.5844 4.4319 3.8875 4.2939 3.7353 3.7208 3.0519
H15 1.0844 2.1844 2.9244 4.3002 2.8633 3.5485 5.0458 1.7458 3.0331 4.0953 2.3412 3.1552 3.8875 4.4319 1.7526 2.5137 3.0594 4.4704 4.8017
H16 1.0844 2.1844 2.9244 4.3002 3.5485 2.8633 5.0458 1.7458 4.0953 3.0331 3.1552 2.3412 4.4319 3.8875 1.7526 3.0594 2.5137 4.8017 4.4704
H17 2.1394 1.0881 2.1497 2.6672 2.7679 3.4656 3.6766 2.4506 2.5486 3.7406 3.2094 3.8379 3.7353 4.2939 2.5137 3.0594 1.7352 2.4564 3.0125
H18 2.1394 1.0881 2.1497 2.6672 3.4656 2.7679 3.6766 2.4506 3.7406 2.5486 3.8379 3.2094 4.2939 3.7353 3.0594 2.5137 1.7352 3.0125 2.4564
H19 4.1907 2.7357 2.1801 1.0862 2.7503 3.4580 1.7524 4.7855 2.5796 3.7719 3.7703 4.3231 3.0519 3.7208 4.4704 4.8017 2.4564 3.0125 1.7528
H20 4.1907 2.7357 2.1801 1.0862 3.4580 2.7503 1.7524 4.7855 3.7719 2.5796 4.3231 3.7703 3.7208 3.0519 4.8017 4.4704 3.0125 2.4564 1.7528
Maximum atom distance is 5.5983Å 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 117.184 C2 C3 C4 107.866
C2 C3 C5 111.009 C2 C3 C6 111.009
C4 C3 C5 108.738 C4 C3 C6 108.738
C5 C3 C6 109.413
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H17 108.453 C1 C2 H18 108.453
C2 C1 H8 109.991 C2 C1 H15 112.253
C2 C1 H16 112.253 C3 C2 H17 108.209
C3 C2 H18 108.209 C3 C4 H7 111.264
C3 C4 H19 111.340 C3 C4 H20 111.340
C3 C5 H9 111.319 C3 C5 H11 112.102
C3 C5 H13 110.788 C3 C6 H10 111.319
C3 C6 H12 112.102 C3 C6 H14 110.788
H7 C4 H19 107.558 H7 C4 H20 107.558
H8 C1 H15 107.133 H8 C1 H16 107.133
H9 C5 H11 107.721 H9 C5 H13 107.491
H10 C6 H12 107.721 H10 C6 H14 107.491
H11 C5 H13 107.200 H12 C6 H14 107.200
H15 C1 H16 107.813 H17 C2 H18 105.756
H19 C4 H20 107.583

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