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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 -0.9545 -1.8145 0.0000   -1.1480 -1.6988 0.0000
C2 -0.0631 -0.8185 0.0000   -0.6915 -0.4425 0.0000
C3 -0.5155 0.6315 0.0000   0.8001 -0.1558 0.0000
C4 1.4166 -1.0997 0.0000   -1.6386 0.7287 0.0000
C5 -0.0631 1.3778 1.2632   1.2440 0.5955 1.2632
C6 -0.0631 1.3778 -1.2632   1.2440 0.5955 -1.2632
H7 -0.6471 -2.8574 0.0000   -2.2123 -1.9207 0.0000
H8 -2.0247 -1.6222 0.0000   -0.4727 -2.5510 0.0000
H9 -1.6135 0.6193 0.0000   1.3084 -1.1293 0.0000
H10 1.6129 -2.1749 0.0000   -2.6790 0.3935 0.0000
H11 1.9102 -0.6692 -0.8794   -1.4925 1.3671 -0.8794
H12 1.9102 -0.6692 0.8794   -1.4925 1.3671 0.8794
H13 -0.4859 2.3880 1.2837   2.3341 0.7004 1.2837
H14 -0.3867 0.8562 2.1694   0.9373 0.0639 2.1694
H15 1.0269 1.4798 1.3023   0.8187 1.6044 1.3023
H16 -0.4859 2.3880 -1.2837   2.3341 0.7004 -1.2837
H17 -0.3867 0.8562 -2.1694   0.9373 0.0639 -2.1694
H18 1.0269 1.4798 -1.3023   0.8187 1.6044 -1.3023
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3367 2.4851 2.4766 3.5470 3.5470 1.0872 1.0873 2.5215 2.5926 3.2081 3.2081 4.4191 3.4873 4.0589 4.4191 3.4873 4.0589
C2 1.3367 1.5189 1.5062 2.5336 2.5336 2.1209 2.1198 2.1145 2.1561 2.1655 2.1655 3.4797 2.7596 2.8577 3.4797 2.7596 2.8577
C3 2.4851 1.5189 2.5942 1.5353 1.5353 3.4914 2.7123 1.0981 3.5222 2.8894 2.8894 2.1758 2.1848 2.1896 2.1758 2.1848 2.1896
C4 2.4766 1.5062 2.5942 3.1501 3.1501 2.7108 3.4807 3.4838 1.0930 1.0965 1.0965 4.1751 3.4327 2.9157 4.1751 3.4327 2.9157
C5 3.5470 2.5336 1.5353 3.1501 2.5263 4.4579 3.8004 2.1388 4.1263 3.5601 2.8690 1.0953 1.0945 1.0955 2.7723 3.4869 2.7893
C6 3.5470 2.5336 1.5353 3.1501 2.5263 4.4579 3.8004 2.1388 4.1263 2.8690 3.5601 2.7723 3.4869 2.7893 1.0953 1.0945 1.0955
H7 1.0872 2.1209 3.4914 2.7108 4.4579 4.4579 1.8503 3.6085 2.3608 3.4787 3.4787 5.4026 4.3087 4.8280 5.4026 4.3087 4.8280
H8 1.0873 2.1198 2.7123 3.4807 3.8004 3.8004 1.8503 2.2789 3.6793 4.1430 4.1430 4.4830 3.6785 4.5421 4.4830 3.6785 4.5421
H9 2.5215 2.1145 1.0981 3.4838 2.1388 2.1388 3.6085 2.2789 4.2682 3.8536 3.8536 2.4592 2.5035 3.0673 2.4592 2.5035 3.0673
H10 2.5926 2.1561 3.5222 1.0930 4.1263 4.1263 2.3608 3.6793 4.2682 1.7689 1.7689 5.1839 4.2299 3.9238 5.1839 4.2299 3.9238
H11 3.2081 2.1655 2.8894 1.0965 3.5601 2.8690 3.4787 4.1430 3.8536 1.7689 1.7589 4.4459 4.1107 3.1871 3.9052 3.0441 2.3615
H12 3.2081 2.1655 2.8894 1.0965 2.8690 3.5601 3.4787 4.1430 3.8536 1.7689 1.7589 3.9052 3.0441 2.3615 4.4459 4.1107 3.1871
H13 4.4191 3.4797 2.1758 4.1751 1.0953 2.7723 5.4026 4.4830 2.4592 5.1839 4.4459 3.9052 1.7721 1.7646 2.5674 3.7788 3.1306
H14 3.4873 2.7596 2.1848 3.4327 1.0945 3.4869 4.3087 3.6785 2.5035 4.2299 4.1107 3.0441 1.7721 1.7717 3.7788 4.3387 3.7999
H15 4.0589 2.8577 2.1896 2.9157 1.0955 2.7893 4.8280 4.5421 3.0673 3.9238 3.1871 2.3615 1.7646 1.7717 3.1306 3.7999 2.6045
H16 4.4191 3.4797 2.1758 4.1751 2.7723 1.0953 5.4026 4.4830 2.4592 5.1839 3.9052 4.4459 2.5674 3.7788 3.1306 1.7721 1.7646
H17 3.4873 2.7596 2.1848 3.4327 3.4869 1.0945 4.3087 3.6785 2.5035 4.2299 3.0441 4.1107 3.7788 4.3387 3.7999 1.7721 1.7717
H18 4.0589 2.8577 2.1896 2.9157 2.7893 1.0955 4.8280 4.5421 3.0673 3.9238 2.3615 3.1871 3.1306 3.7999 2.6045 1.7646 1.7717
Maximum atom distance is 5.4026Å 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 120.846 C1 C2 C4 121.069
C2 C3 C5 112.104 C2 C3 C6 112.104
C3 C2 C4 118.084 C5 C3 C6 110.721
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.744 C2 C1 H8 121.638
C2 C3 H9 106.692 C2 C4 H10 111.103
C2 C4 H11 111.647 C2 C4 H12 111.647
C3 C5 H13 110.488 C3 C5 H14 111.252
C3 C5 H15 111.580 C3 C6 H16 110.488
C3 C6 H17 111.252 C3 C6 H18 111.580
C5 C3 H9 107.457 C6 C3 H9 107.457
H7 C1 H8 116.618 H10 C4 H11 107.783
H10 C4 H12 107.783 H11 C4 H12 106.651
H13 C5 H14 108.050 H13 C5 H15 107.310
H14 C5 H15 107.997 H16 C6 H17 108.050
H16 C6 H18 107.310 H17 C6 H18 107.997

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