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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

B3LYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9570 -1.8278 0.0000   -1.7688 -1.0621 0.0000
C2 -0.0640 -0.8256 0.0000   -0.8205 -0.1121 0.0000
C3 -0.5205 0.6339 0.0000   0.6632 -0.4826 0.0000
C4 1.4260 -1.1016 0.0000   -1.1830 1.3592 0.0000
C5 -0.0640 1.3865 1.2716   1.3879 0.0171 1.2716
C6 -0.0640 1.3865 -1.2716   1.3879 0.0171 -1.2716
H7 -0.6510 -2.8706 0.0000   -2.8277 -0.8175 0.0000
H8 -2.0278 -1.6416 0.0000   -1.5204 -2.1202 0.0000
H9 -1.6200 0.6244 0.0000   0.7179 -1.5807 0.0000
H10 1.6256 -2.1776 0.0000   -2.2688 1.4956 0.0000
H11 1.9173 -0.6695 -0.8813   -0.7803 1.8749 -0.8813
H12 1.9173 -0.6695 0.8813   -0.7803 1.8749 0.8813
H13 -0.4843 2.3994 1.2872   2.4236 -0.3433 1.2872
H14 -0.3939 0.8659 2.1777   0.8874 -0.3426 2.1777
H15 1.0279 1.4812 1.3110   1.4186 1.1126 1.3110
H16 -0.4843 2.3994 -1.2872   2.4236 -0.3433 -1.2872
H17 -0.3939 0.8659 -2.1777   0.8874 -0.3426 -2.1777
H18 1.0279 1.4812 -1.3110   1.4186 1.1126 -1.3110
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3423 2.5001 2.4911 3.5702 3.5702 1.0868 1.0869 2.5402 2.6061 3.2218 3.2218 4.4440 3.5094 4.0753 4.4440 3.5094 4.0753
C2 1.3423 1.5292 1.5154 2.5516 2.5516 2.1276 2.1265 2.1268 2.1639 2.1741 2.1741 3.4978 2.7772 2.8692 3.4978 2.7772 2.8692
C3 2.5001 1.5292 2.6078 1.5466 1.5466 3.5069 2.7294 1.0995 3.5369 2.9014 2.9014 2.1852 2.1937 2.1987 2.1852 2.1937 2.1987
C4 2.4911 1.5154 2.6078 3.1667 3.1667 2.7282 3.4957 3.5010 1.0943 1.0977 1.0977 4.1908 3.4534 2.9237 4.1908 3.4534 2.9237
C5 3.5702 2.5516 1.5466 3.1667 2.5433 4.4816 3.8266 2.1492 4.1442 3.5760 2.8819 1.0967 1.0958 1.0967 2.7839 3.5040 2.8056
C6 3.5702 2.5516 1.5466 3.1667 2.5433 4.4816 3.8266 2.1492 4.1442 2.8819 3.5760 2.7839 3.5040 2.8056 1.0967 1.0958 1.0967
H7 1.0868 2.1276 3.5069 2.7282 4.4816 4.4816 1.8455 3.6268 2.3797 3.4954 3.4954 5.4275 4.3325 4.8452 5.4275 4.3325 4.8452
H8 1.0869 2.1265 2.7294 3.4957 3.8266 3.8266 1.8455 2.3024 3.6924 4.1576 4.1576 4.5132 3.7013 4.5615 4.5132 3.7013 4.5615
H9 2.5402 2.1268 1.0995 3.5010 2.1492 2.1492 3.6268 2.3024 4.2877 3.8682 3.8682 2.4693 2.5108 3.0764 2.4693 2.5108 3.0764
H10 2.6061 2.1639 3.5369 1.0943 4.1442 4.1442 2.3797 3.6924 4.2877 1.7710 1.7710 5.2016 4.2525 3.9323 5.2016 4.2525 3.9323
H11 3.2218 2.1741 2.9014 1.0977 3.5760 2.8819 3.4954 4.1576 3.8682 1.7710 1.7627 4.4596 4.1300 3.1973 3.9179 3.0626 2.3667
H12 3.2218 2.1741 2.9014 1.0977 2.8819 3.5760 3.4954 4.1576 3.8682 1.7710 1.7627 3.9179 3.0626 2.3667 4.4596 4.1300 3.1973
H13 4.4440 3.4978 2.1852 4.1908 1.0967 2.7839 5.4275 4.5132 2.4693 5.2016 4.4596 3.9179 1.7756 1.7692 2.5744 3.7902 3.1433
H14 3.5094 2.7772 2.1937 3.4534 1.0958 3.5040 4.3325 3.7013 2.5108 4.2525 4.1300 3.0626 1.7756 1.7751 3.7902 4.3555 3.8173
H15 4.0753 2.8692 2.1987 2.9237 1.0967 2.8056 4.8452 4.5615 3.0764 3.9323 3.1973 2.3667 1.7692 1.7751 3.1433 3.8173 2.6221
H16 4.4440 3.4978 2.1852 4.1908 2.7839 1.0967 5.4275 4.5132 2.4693 5.2016 3.9179 4.4596 2.5744 3.7902 3.1433 1.7756 1.7692
H17 3.5094 2.7772 2.1937 3.4534 3.5040 1.0958 4.3325 3.7013 2.5108 4.2525 3.0626 4.1300 3.7902 4.3555 3.8173 1.7756 1.7751
H18 4.0753 2.8692 2.1987 2.9237 2.8056 1.0967 4.8452 4.5615 3.0764 3.9323 2.3667 3.1973 3.1433 3.8173 2.6221 1.7692 1.7751
Maximum atom distance is 5.4275Å 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 120.932 C1 C2 C4 121.208
C2 C3 C5 112.109 C2 C3 C6 112.109
C3 C2 C4 117.860 C5 C3 C6 110.618
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.946 C2 C1 H8 121.838
C2 C3 H9 106.871 C2 C4 H10 111.001
C2 C4 H11 111.618 C2 C4 H12 111.618
C3 C5 H13 110.366 C3 C5 H14 111.090
C3 C5 H15 111.432 C3 C6 H16 110.366
C3 C6 H17 111.090 C3 C6 H18 111.432
C5 C3 H9 107.418 C6 C3 H9 107.418
H7 C1 H8 116.216 H10 C4 H11 107.786
H10 C4 H12 107.786 H11 C4 H12 106.817
H13 C5 H14 108.162 H13 C5 H15 107.533
H14 C5 H15 108.120 H16 C6 H17 108.162
H16 C6 H18 107.533 H17 C6 H18 108.120

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