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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

B3LYPultrafine/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9552 -1.8150 0.0000   -1.7541 -1.0630 0.0000
C2 -0.0638 -0.8229 0.0000   -0.8175 -0.1133 0.0000
C3 -0.5146 0.6318 0.0000   0.6617 -0.4755 0.0000
C4 1.4198 -1.1055 0.0000   -1.1892 1.3505 0.0000
C5 -0.0638 1.3818 1.2666   1.3832 0.0197 1.2666
C6 -0.0638 1.3818 -1.2666   1.3832 0.0197 -1.2666
H7 -0.6534 -2.8585 0.0000   -2.8138 -0.8247 0.0000
H8 -2.0244 -1.6229 0.0000   -1.4978 -2.1186 0.0000
H9 -1.6108 0.6216 0.0000   0.7177 -1.5704 0.0000
H10 1.6169 -2.1792 0.0000   -2.2728 1.4825 0.0000
H11 1.9132 -0.6768 -0.8783   -0.7910 1.8689 -0.8783
H12 1.9132 -0.6768 0.8783   -0.7910 1.8689 0.8783
H13 -0.4930 2.3879 1.2896   2.4133 -0.3480 1.2896
H14 -0.3840 0.8598 2.1722   0.8814 -0.3315 2.1722
H15 1.0237 1.4924 1.3085   1.4280 1.1119 1.3085
H16 -0.4930 2.3879 -1.2896   2.4133 -0.3480 -1.2896
H17 -0.3840 0.8598 -2.1722   0.8814 -0.3315 -2.1722
H18 1.0237 1.4924 -1.3085   1.4280 1.1119 -1.3085
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3338 2.4861 2.4787 3.5523 3.5523 1.0862 1.0863 2.5233 2.5978 3.2085 3.2085 4.4205 3.4928 4.0703 4.4205 3.4928 4.0703
C2 1.3338 1.5229 1.5103 2.5426 2.5426 2.1193 2.1175 2.1166 2.1598 2.1682 2.1682 3.4866 2.7663 2.8732 3.4866 2.7663 2.8732
C3 2.4861 1.5229 2.6000 1.5395 1.5395 3.4930 2.7135 1.0963 3.5278 2.8945 2.8945 2.1789 2.1880 2.1952 2.1789 2.1880 2.1952
C4 2.4787 1.5103 2.6000 3.1611 3.1611 2.7149 3.4828 3.4883 1.0916 1.0948 1.0948 4.1864 3.4402 2.9357 4.1864 3.4402 2.9357
C5 3.5523 2.5426 1.5395 3.1611 2.5332 4.4645 3.8048 2.1391 4.1364 3.5703 2.8805 1.0941 1.0932 1.0939 2.7804 3.4929 2.7975
C6 3.5523 2.5426 1.5395 3.1611 2.5332 4.4645 3.8048 2.1391 4.1364 2.8805 3.5703 2.7804 3.4929 2.7975 1.0941 1.0932 1.0939
H7 1.0862 2.1193 3.4930 2.7149 4.4645 4.4645 1.8456 3.6094 2.3697 3.4812 3.4812 5.4049 4.3147 4.8430 5.4049 4.3147 4.8430
H8 1.0863 2.1175 2.7135 3.4828 3.8048 3.8048 1.8456 2.2823 3.6835 4.1438 4.1438 4.4827 3.6842 4.5506 4.4827 3.6842 4.5506
H9 2.5233 2.1166 1.0963 3.4883 2.1391 2.1391 3.6094 2.2823 4.2736 3.8570 3.8570 2.4561 2.5060 3.0677 2.4561 2.5060 3.0677
H10 2.5978 2.1598 3.5278 1.0916 4.1364 4.1364 2.3697 3.6835 4.2736 1.7654 1.7654 5.1936 4.2377 3.9427 5.1936 4.2377 3.9427
H11 3.2085 2.1682 2.8945 1.0948 3.5703 2.8805 3.4812 4.1438 3.8570 1.7654 1.7565 4.4589 4.1163 3.2060 3.9181 3.0517 2.3837
H12 3.2085 2.1682 2.8945 1.0948 2.8805 3.5703 3.4812 4.1438 3.8570 1.7654 1.7565 3.9181 3.0517 2.3837 4.4589 4.1163 3.2060
H13 4.4205 3.4866 2.1789 4.1864 1.0941 2.7804 5.4049 4.4827 2.4561 5.1936 4.4589 3.9181 1.7680 1.7614 2.5791 3.7856 3.1388
H14 3.4928 2.7663 2.1880 3.4402 1.0932 3.4929 4.3147 3.6842 2.5060 4.2377 4.1163 3.0517 1.7680 1.7686 3.7856 4.3444 3.8075
H15 4.0703 2.8732 2.1952 2.9357 1.0939 2.7975 4.8430 4.5506 3.0677 3.9427 3.2060 2.3837 1.7614 1.7686 3.1388 3.8075 2.6169
H16 4.4205 3.4866 2.1789 4.1864 2.7804 1.0941 5.4049 4.4827 2.4561 5.1936 3.9181 4.4589 2.5791 3.7856 3.1388 1.7680 1.7614
H17 3.4928 2.7663 2.1880 3.4402 3.4929 1.0932 4.3147 3.6842 2.5060 4.2377 3.0517 4.1163 3.7856 4.3444 3.8075 1.7680 1.7686
H18 4.0703 2.8732 2.1952 2.9357 2.7975 1.0939 4.8430 4.5506 3.0677 3.9427 2.3837 3.2060 3.1388 3.8075 2.6169 1.7614 1.7686
Maximum atom distance is 5.4049Å 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 120.842 C1 C2 C4 121.151
C2 C3 C5 112.251 C2 C3 C6 112.251
C3 C2 C4 118.007 C5 C3 C6 110.719
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.929 C2 C1 H8 121.754
C2 C3 H9 106.689 C2 C4 H10 111.192
C2 C4 H11 111.679 C2 C4 H12 111.679
C3 C5 H13 110.512 C3 C5 H14 111.292
C3 C5 H15 111.830 C3 C6 H16 110.512
C3 C6 H17 111.292 C3 C6 H18 111.830
C5 C3 H9 107.297 C6 C3 H9 107.297
H7 C1 H8 116.317 H10 C4 H11 107.686
H10 C4 H12 107.686 H11 C4 H12 106.682
H13 C5 H14 107.865 H13 C5 H15 107.229
H14 C5 H15 107.929 H16 C6 H17 107.865
H16 C6 H18 107.229 H17 C6 H18 107.929

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