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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9534 -1.8179 0.0000   -1.7603 -1.0561 0.0000
C2 -0.0633 -0.8194 0.0000   -0.8145 -0.1102 0.0000
C3 -0.5182 0.6294 0.0000   0.6581 -0.4813 0.0000
C4 1.4186 -1.0926 0.0000   -1.1721 1.3537 0.0000
C5 -0.0633 1.3767 1.2656   1.3781 0.0157 1.2656
C6 -0.0633 1.3767 -1.2656   1.3781 0.0157 -1.2656
H7 -0.6425 -2.8599 0.0000   -2.8184 -0.8053 0.0000
H8 -2.0235 -1.6247 0.0000   -1.5061 -2.1133 0.0000
H9 -1.6155 0.6168 0.0000   0.7083 -1.5776 0.0000
H10 1.6203 -2.1668 0.0000   -2.2561 1.4935 0.0000
H11 1.9061 -0.6558 -0.8796   -0.7640 1.8654 -0.8796
H12 1.9061 -0.6558 0.8796   -0.7640 1.8654 0.8796
H13 -0.4938 2.3837 1.2882   2.4080 -0.3564 1.2882
H14 -0.3791 0.8477 2.1704   0.8681 -0.3299 2.1704
H15 1.0263 1.4834 1.2954   1.4222 1.1096 1.2954
H16 -0.4938 2.3837 -1.2882   2.4080 -0.3564 -1.2882
H17 -0.3791 0.8477 -2.1704   0.8681 -0.3299 -2.1704
H18 1.0263 1.4834 -1.2954   1.4222 1.1096 -1.2954
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3377 2.4858 2.4805 3.5496 3.5496 1.0874 1.0874 2.5231 2.5973 3.2096 3.2096 4.4186 3.4852 4.0615 4.4186 3.4852 4.0615
C2 1.3377 1.5186 1.5069 2.5347 2.5347 2.1211 2.1192 2.1147 2.1563 2.1631 2.1631 3.4792 2.7550 2.8580 3.4792 2.7550 2.8580
C3 2.4858 1.5186 2.5916 1.5385 1.5385 3.4916 2.7106 1.0974 3.5202 2.8814 2.8814 2.1766 2.1858 2.1892 2.1766 2.1858 2.1892
C4 2.4805 1.5069 2.5916 3.1457 3.1457 2.7150 3.4830 3.4825 1.0929 1.0964 1.0964 4.1715 3.4216 2.9100 4.1715 3.4216 2.9100
C5 3.5496 2.5347 1.5385 3.1457 2.5312 4.4594 3.8016 2.1421 4.1222 3.5513 2.8563 1.0954 1.0946 1.0952 2.7787 3.4908 2.7852
C6 3.5496 2.5347 1.5385 3.1457 2.5312 4.4594 3.8016 2.1421 4.1222 2.8563 3.5513 2.7787 3.4908 2.7852 1.0954 1.0946 1.0952
H7 1.0874 2.1211 3.4916 2.7150 4.4594 4.4594 1.8529 3.6103 2.3665 3.4824 3.4824 5.4016 4.3043 4.8299 5.4016 4.3043 4.8299
H8 1.0874 2.1192 2.7106 3.4830 3.8016 3.8016 1.8529 2.2783 3.6839 4.1418 4.1418 4.4795 3.6780 4.5431 4.4795 3.6780 4.5431
H9 2.5231 2.1147 1.0974 3.4825 2.1421 2.1421 3.6103 2.2783 4.2684 3.8465 3.8465 2.4576 2.5085 3.0673 2.4576 2.5085 3.0673
H10 2.5973 2.1563 3.5202 1.0929 4.1222 4.1222 2.3665 3.6839 4.2684 1.7716 1.7716 5.1803 4.2185 3.9185 5.1803 4.2185 3.9185
H11 3.2096 2.1631 2.8814 1.0964 3.5513 2.8563 3.4824 4.1418 3.8465 1.7716 1.7592 4.4382 4.0970 3.1750 3.8942 3.0248 2.3502
H12 3.2096 2.1631 2.8814 1.0964 2.8563 3.5513 3.4824 4.1418 3.8465 1.7716 1.7592 3.8942 3.0248 2.3502 4.4382 4.0970 3.1750
H13 4.4186 3.4792 2.1766 4.1715 1.0954 2.7787 5.4016 4.4795 2.4576 5.1803 4.4382 3.8942 1.7749 1.7667 2.5765 3.7861 3.1299
H14 3.4852 2.7550 2.1858 3.4216 1.0946 3.4908 4.3043 3.6780 2.5085 4.2185 4.0970 3.0248 1.7749 1.7733 3.7861 4.3408 3.7935
H15 4.0615 2.8580 2.1892 2.9100 1.0952 2.7852 4.8299 4.5431 3.0673 3.9185 3.1750 2.3502 1.7667 1.7733 3.1299 3.7935 2.5908
H16 4.4186 3.4792 2.1766 4.1715 2.7787 1.0954 5.4016 4.4795 2.4576 5.1803 3.8942 4.4382 2.5765 3.7861 3.1299 1.7749 1.7667
H17 3.4852 2.7550 2.1858 3.4216 3.4908 1.0946 4.3043 3.6780 2.5085 4.2185 3.0248 4.0970 3.7861 4.3408 3.7935 1.7749 1.7733
H18 4.0615 2.8580 2.1892 2.9100 2.7852 1.0952 4.8299 4.5431 3.0673 3.9185 2.3502 3.1750 3.1299 3.7935 2.5908 1.7667 1.7733
Maximum atom distance is 5.4016Å 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 120.855 C1 C2 C4 121.271
C2 C3 C5 112.014 C2 C3 C6 112.014
C3 C2 C4 117.874 C5 C3 C6 110.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.667 C2 C1 H8 121.479
C2 C3 H9 106.768 C2 C4 H10 111.078
C2 C4 H11 111.410 C2 C4 H12 111.410
C3 C5 H13 110.321 C3 C5 H14 111.099
C3 C5 H15 111.335 C3 C6 H16 110.321
C3 C6 H17 111.099 C3 C6 H18 111.335
C5 C3 H9 107.531 C6 C3 H9 107.531
H7 C1 H8 116.854 H10 C4 H11 108.030
H10 C4 H12 108.030 H11 C4 H12 106.686
H13 C5 H14 108.288 H13 C5 H15 107.508
H14 C5 H15 108.158 H16 C6 H17 108.288
H16 C6 H18 107.508 H17 C6 H18 108.158

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