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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

QCISD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9624 -1.8288 0.0000   -1.8806 -0.8567 0.0000
C2 -0.0632 -0.8214 0.0000   -0.8237 -0.0163 0.0000
C3 -0.5214 0.6354 0.0000   0.6047 -0.5567 0.0000
C4 1.4287 -1.0992 0.0000   -1.0161 1.4890 0.0000
C5 -0.0632 1.3833 1.2672   1.3775 -0.1418 1.2672
C6 -0.0632 1.3833 -1.2672   1.3775 -0.1418 -1.2672
H7 -0.6472 -2.8798 0.0000   -2.9119 -0.4823 0.0000
H8 -2.0415 -1.6304 0.0000   -1.7439 -1.9454 0.0000
H9 -1.6289 0.6226 0.0000   0.5289 -1.6617 0.0000
H10 1.6264 -2.1847 0.0000   -2.0886 1.7481 0.0000
H11 1.9198 -0.6623 -0.8894   -0.5519 1.9544 -0.8894
H12 1.9198 -0.6623 0.8894   -0.5519 1.9544 0.8894
H13 -0.4927 2.4021 1.2904   2.3702 -0.6286 1.2904
H14 -0.3853 0.8521 2.1814   0.8288 -0.4332 2.1814
H15 1.0377 1.4864 1.2986   1.5431 0.9514 1.2986
H16 -0.4927 2.4021 -1.2904   2.3702 -0.6286 -1.2904
H17 -0.3853 0.8521 -2.1814   0.8288 -0.4332 -2.1814
H18 1.0377 1.4864 -1.2986   1.5431 0.9514 -1.2986
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3503 2.5033 2.5000 3.5682 3.5682 1.0972 1.0972 2.5404 2.6132 3.2340 3.2340 4.4482 3.5041 4.0838 4.4482 3.5041 4.0838
C2 1.3503 1.5272 1.5176 2.5430 2.5430 2.1396 2.1374 2.1300 2.1710 2.1791 2.1791 3.4987 2.7682 2.8678 3.4987 2.7682 2.8678
C3 2.5033 1.5272 2.6099 1.5412 1.5412 3.5174 2.7284 1.1076 3.5448 2.9042 2.9042 2.1880 2.1964 2.2003 2.1880 2.1964 2.2003
C4 2.5000 1.5176 2.6099 3.1614 3.1614 2.7350 3.5107 3.5091 1.1034 1.1059 1.1059 4.1972 3.4434 2.9197 4.1972 3.4434 2.9197
C5 3.5682 2.5430 1.5412 3.1614 2.5345 4.4856 3.8213 2.1531 4.1462 3.5732 2.8739 1.1059 1.1053 1.1061 2.7864 3.5041 2.7939
C6 3.5682 2.5430 1.5412 3.1614 2.5345 4.4856 3.8213 2.1531 4.1462 2.8739 3.5732 2.7864 3.5041 2.7939 1.1059 1.1053 1.1061
H7 1.0972 2.1396 3.5174 2.7350 4.4856 4.4856 1.8722 3.6374 2.3775 3.5068 3.5068 5.4394 4.3306 4.8568 5.4394 4.3306 4.8568
H8 1.0972 2.1374 2.7284 3.5107 3.8213 3.8213 1.8722 2.2905 3.7096 4.1738 4.1738 4.5083 3.6965 4.5697 4.5083 3.6965 4.5697
H9 2.5404 2.1300 1.1076 3.5091 2.1531 2.1531 3.6374 2.2905 4.2986 3.8775 3.8775 2.4744 2.5214 3.0892 2.4744 2.5214 3.0892
H10 2.6132 2.1710 3.5448 1.1034 4.1462 4.1462 2.3775 3.7096 4.2986 1.7874 1.7874 5.2149 4.2459 3.9383 5.2149 4.2459 3.9383
H11 3.2340 2.1791 2.9042 1.1059 3.5732 2.8739 3.5068 4.1738 3.8775 1.7874 1.7789 4.4679 4.1276 3.1910 3.9206 3.0456 2.3585
H12 3.2340 2.1791 2.9042 1.1059 2.8739 3.5732 3.5068 4.1738 3.8775 1.7874 1.7789 3.9206 3.0456 2.3585 4.4679 4.1276 3.1910
H13 4.4482 3.4987 2.1880 4.1972 1.1059 2.7864 5.4394 4.5083 2.4744 5.2149 4.4679 3.9206 1.7911 1.7834 2.5807 3.8036 3.1437
H14 3.5041 2.7682 2.1964 3.4434 1.1053 3.5041 4.3306 3.6965 2.5214 4.2459 4.1276 3.0456 1.7911 1.7907 3.8036 4.3628 3.8128
H15 4.0838 2.8678 2.2003 2.9197 1.1061 2.7939 4.8568 4.5697 3.0892 3.9383 3.1910 2.3585 1.7834 1.7907 3.1437 3.8128 2.5971
H16 4.4482 3.4987 2.1880 4.1972 2.7864 1.1059 5.4394 4.5083 2.4744 5.2149 3.9206 4.4679 2.5807 3.8036 3.1437 1.7911 1.7834
H17 3.5041 2.7682 2.1964 3.4434 3.5041 1.1053 4.3306 3.6965 2.5214 4.2459 3.0456 4.1276 3.8036 4.3628 3.8128 1.7911 1.7907
H18 4.0838 2.8678 2.2003 2.9197 2.7939 1.1061 4.8568 4.5697 3.0892 3.9383 2.3585 3.1910 3.1437 3.8128 2.5971 1.7834 1.7907
Maximum atom distance is 5.4394Å 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 120.786 C1 C2 C4 121.206
C2 C3 C5 111.946 C2 C3 C6 111.946
C3 C2 C4 118.007 C5 C3 C6 110.620
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.556 C2 C1 H8 121.336
C2 C3 H9 106.802 C2 C4 H10 110.867
C2 C4 H11 111.357 C2 C4 H12 111.357
C3 C5 H13 110.414 C3 C5 H14 111.111
C3 C5 H15 111.373 C3 C6 H16 110.414
C3 C6 H17 111.111 C3 C6 H18 111.373
C5 C3 H9 107.631 C6 C3 H9 107.631
H7 C1 H8 117.108 H10 C4 H11 108.007
H10 C4 H12 108.007 H11 C4 H12 107.072
H13 C5 H14 108.196 H13 C5 H15 107.462
H14 C5 H15 108.146 H16 C6 H17 108.196
H16 C6 H18 107.462 H17 C6 H18 108.146

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