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Geometry for C6H12 (2,3-dimethylbut-1-ene) 1A' C2

1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9546 -1.8147 0.0000   -1.7553 -1.0599 0.0000
C2 -0.0631 -0.8184 0.0000   -0.8132 -0.1112 0.0000
C3 -0.5157 0.6315 0.0000   0.6608 -0.4776 0.0000
C4 1.4170 -1.1007 0.0000   -1.1823 1.3497 0.0000
C5 -0.0631 1.3784 1.2630   1.3798 0.0183 1.2630
C6 -0.0631 1.3784 -1.2630   1.3798 0.0183 -1.2630
H7 -0.6480 -2.8587 0.0000   -2.8156 -0.8154 0.0000
H8 -2.0259 -1.6243 0.0000   -1.5020 -2.1181 0.0000
H9 -1.6145 0.6208 0.0000   0.7149 -1.5751 0.0000
H10 1.6127 -2.1772 0.0000   -2.2685 1.4815 0.0000
H11 1.9120 -0.6708 -0.8804   -0.7824 1.8691 -0.8804
H12 1.9120 -0.6708 0.8804   -0.7824 1.8691 0.8804
H13 -0.4879 2.3891 1.2833   2.4137 -0.3463 1.2833
H14 -0.3863 0.8560 2.1702   0.8773 -0.3352 2.1702
H15 1.0278 1.4817 1.3018   1.4185 1.1134 1.3018
H16 -0.4879 2.3891 -1.2833   2.4137 -0.3463 -1.2833
H17 -0.3863 0.8560 -2.1702   0.8773 -0.3352 -2.1702
H18 1.0278 1.4817 -1.3018   1.4185 1.1134 -1.3018
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3369 2.4853 2.4768 3.5477 3.5477 1.0881 1.0881 2.5233 2.5927 3.2094 3.2094 4.4200 3.4879 4.0609 4.4200 3.4879 4.0609
C2 1.3369 1.5189 1.5068 2.5340 2.5340 2.1225 2.1218 2.1161 2.1575 2.1674 2.1674 3.4807 2.7600 2.8592 3.4807 2.7600 2.8592
C3 2.4853 1.5189 2.5953 1.5356 1.5356 3.4927 2.7146 1.0988 3.5240 2.8922 2.8922 2.1764 2.1856 2.1909 2.1764 2.1856 2.1909
C4 2.4768 1.5068 2.5953 3.1515 3.1515 2.7121 3.4825 3.4862 1.0942 1.0976 1.0976 4.1778 3.4337 2.9180 4.1778 3.4337 2.9180
C5 3.5477 2.5340 1.5356 3.1515 2.5260 4.4599 3.8032 2.1392 4.1287 3.5629 2.8717 1.0965 1.0956 1.0965 2.7723 3.4878 2.7891
C6 3.5477 2.5340 1.5356 3.1515 2.5260 4.4599 3.8032 2.1392 4.1287 2.8717 3.5629 2.7723 3.4878 2.7891 1.0965 1.0956 1.0965
H7 1.0881 2.1225 3.4927 2.7121 4.4599 4.4599 1.8500 3.6112 2.3612 3.4807 3.4807 5.4048 4.3101 4.8314 5.4048 4.3101 4.8314
H8 1.0881 2.1218 2.7146 3.4825 3.8032 3.8032 1.8500 2.2825 3.6803 4.1462 4.1462 4.4854 3.6810 4.5461 4.4854 3.6810 4.5461
H9 2.5233 2.1161 1.0988 3.4862 2.1392 2.1392 3.6112 2.2825 4.2712 3.8573 3.8573 2.4582 2.5047 3.0688 2.4582 2.5047 3.0688
H10 2.5927 2.1575 3.5240 1.0942 4.1287 4.1287 2.3612 3.6803 4.2712 1.7703 1.7703 5.1875 4.2316 3.9274 5.1875 4.2316 3.9274
H11 3.2094 2.1674 2.8922 1.0976 3.5629 2.8717 3.4807 4.1462 3.8573 1.7703 1.7607 4.4502 4.1133 3.1901 3.9096 3.0458 2.3649
H12 3.2094 2.1674 2.8922 1.0976 2.8717 3.5629 3.4807 4.1462 3.8573 1.7703 1.7607 3.9096 3.0458 2.3649 4.4502 4.1133 3.1901
H13 4.4200 3.4807 2.1764 4.1778 1.0965 2.7723 5.4048 4.4854 2.4582 5.1875 4.4502 3.9096 1.7741 1.7667 2.5666 3.7799 3.1310
H14 3.4879 2.7600 2.1856 3.4337 1.0956 3.4878 4.3101 3.6810 2.5047 4.2316 4.1133 3.0458 1.7741 1.7736 3.7799 4.3404 3.8008
H15 4.0609 2.8592 2.1909 2.9180 1.0965 2.7891 4.8314 4.5461 3.0688 3.9274 3.1901 2.3649 1.7667 1.7736 3.1310 3.8008 2.6036
H16 4.4200 3.4807 2.1764 4.1778 2.7723 1.0965 5.4048 4.4854 2.4582 5.1875 3.9096 4.4502 2.5666 3.7799 3.1310 1.7741 1.7667
H17 3.4879 2.7600 2.1856 3.4337 3.4878 1.0956 4.3101 3.6810 2.5047 4.2316 3.0458 4.1133 3.7799 4.3404 3.8008 1.7741 1.7736
H18 4.0609 2.8592 2.1909 2.9180 2.7891 1.0965 4.8314 4.5461 3.0688 3.9274 2.3649 3.1901 3.1310 3.8008 2.6036 1.7667 1.7736
Maximum atom distance is 5.4048Å between atoms H7 and H13.
picture of 2,3-dimethylbut-1-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.844 C1 C2 C4 121.023
C2 C3 C5 112.118 C2 C3 C6 112.118
C3 C2 C4 118.133 C5 C3 C6 110.672
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.816 C2 C1 H8 121.742
C2 C3 H9 106.778 C2 C4 H10 111.095
C2 C4 H11 111.689 C2 C4 H12 111.689
C3 C5 H13 110.448 C3 C5 H14 111.230
C3 C5 H15 111.600 C3 C6 H16 110.448
C3 C6 H17 111.230 C3 C6 H18 111.600
C5 C3 H9 107.425 C6 C3 H9 107.425
H7 C1 H8 116.442 H10 C4 H11 107.738
H10 C4 H12 107.738 H11 C4 H12 106.660
H13 C5 H14 108.054 H13 C5 H15 107.340
H14 C5 H15 108.009 H16 C6 H17 108.054
H16 C6 H18 107.340 H17 C6 H18 108.009

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