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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

CCD/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9507 -1.8134 0.0000   -1.8658 -0.8432 0.0000
C2 -0.0639 -0.8170 0.0000   -0.8193 -0.0161 0.0000
C3 -0.5208 0.6289 0.0000   0.5974 -0.5566 0.0000
C4 1.4210 -1.0872 0.0000   -1.0024 1.4820 0.0000
C5 -0.0639 1.3723 1.2610   1.3662 -0.1439 1.2610
C6 -0.0639 1.3723 -1.2610   1.3662 -0.1439 -1.2610
H7 -0.6412 -2.8517 0.0000   -2.8843 -0.4737 0.0000
H8 -2.0170 -1.6209 0.0000   -1.7358 -1.9189 0.0000
H9 -1.6150 0.6151 0.0000   0.5197 -1.6482 0.0000
H10 1.6185 -2.1597 0.0000   -2.0615 1.7419 0.0000
H11 1.9033 -0.6550 -0.8803   -0.5428 1.9383 -0.8803
H12 1.9033 -0.6550 0.8803   -0.5428 1.9383 0.8803
H13 -0.5093 2.3695 1.2957   2.3357 -0.6468 1.2957
H14 -0.3617 0.8328 2.1626   0.8102 -0.4097 2.1626
H15 1.0218 1.4940 1.2786   1.5511 0.9329 1.2786
H16 -0.5093 2.3695 -1.2957   2.3357 -0.6468 -1.2957
H17 -0.3617 0.8328 -2.1626   0.8102 -0.4097 -2.1626
H18 1.0218 1.4940 -1.2786   1.5511 0.9329 -1.2786
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3339 2.4799 2.4804 3.5391 3.5391 1.0834 1.0835 2.5177 2.5925 3.2035 3.2035 4.4012 3.4679 4.0576 4.4012 3.4679 4.0576
C2 1.3339 1.5163 1.5093 2.5265 2.5265 2.1150 2.1120 2.1111 2.1525 2.1613 2.1613 3.4686 2.7363 2.8555 3.4686 2.7363 2.8555
C3 2.4799 1.5163 2.5914 1.5334 1.5334 3.4826 2.7018 1.0943 3.5147 2.8809 2.8809 2.1700 2.1780 2.1824 2.1700 2.1780 2.1824
C4 2.4804 1.5093 2.5914 3.1376 3.1376 2.7140 3.4791 3.4807 1.0905 1.0929 1.0929 4.1658 3.3972 2.9080 4.1658 3.3972 2.9080
C5 3.5391 2.5265 1.5334 3.1376 2.5219 4.4458 3.7899 2.1376 4.1104 3.5447 2.8504 1.0927 1.0921 1.0927 2.7802 3.4786 2.7646
C6 3.5391 2.5265 1.5334 3.1376 2.5219 4.4458 3.7899 2.1376 4.1104 2.8504 3.5447 2.7802 3.4786 2.7646 1.0927 1.0921 1.0927
H7 1.0834 2.1150 3.4826 2.7140 4.4458 4.4458 1.8459 3.6009 2.3633 3.4749 3.4749 5.3812 4.2814 4.8255 5.3812 4.2814 4.8255
H8 1.0835 2.1120 2.7018 3.4791 3.7899 3.7899 1.8459 2.2718 3.6752 4.1323 4.1323 4.4581 3.6656 4.5355 4.4581 3.6656 4.5355
H9 2.5177 2.1111 1.0943 3.4807 2.1376 2.1376 3.6009 2.2718 4.2609 3.8427 3.8427 2.4453 2.5090 3.0594 2.4453 2.5090 3.0594
H10 2.5925 2.1525 3.5147 1.0905 4.1104 4.1104 2.3633 3.6752 4.2609 1.7664 1.7664 5.1692 4.1896 3.9166 5.1692 4.1896 3.9166
H11 3.2035 2.1613 2.8809 1.0929 3.5447 2.8504 3.4749 4.1323 3.8427 1.7664 1.7607 4.4389 4.0747 3.1711 3.8911 2.9980 2.3566
H12 3.2035 2.1613 2.8809 1.0929 2.8504 3.5447 3.4749 4.1323 3.8427 1.7664 1.7607 3.8911 2.9980 2.3566 4.4389 4.0747 3.1711
H13 4.4012 3.4686 2.1700 4.1658 1.0927 2.7802 5.3812 4.4581 2.4453 5.1692 4.4389 3.8911 1.7705 1.7639 2.5915 3.7873 3.1206
H14 3.4679 2.7363 2.1780 3.3972 1.0921 3.4786 4.2814 3.6656 2.5090 4.1896 4.0747 2.9980 1.7705 1.7700 3.7873 4.3252 3.7674
H15 4.0576 2.8555 2.1824 2.9080 1.0927 2.7646 4.8255 4.5355 3.0594 3.9166 3.1711 2.3566 1.7639 1.7700 3.1206 3.7674 2.5571
H16 4.4012 3.4686 2.1700 4.1658 2.7802 1.0927 5.3812 4.4581 2.4453 5.1692 3.8911 4.4389 2.5915 3.7873 3.1206 1.7705 1.7639
H17 3.4679 2.7363 2.1780 3.3972 3.4786 1.0921 4.2814 3.6656 2.5090 4.1896 2.9980 4.0747 3.7873 4.3252 3.7674 1.7705 1.7700
H18 4.0576 2.8555 2.1824 2.9080 2.7646 1.0927 4.8255 4.5355 3.0594 3.9166 2.3566 3.1711 3.1206 3.7674 2.5571 1.7639 1.7700
Maximum atom distance is 5.3812Å 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 120.795 C1 C2 C4 121.355
C2 C3 C5 111.870 C2 C3 C6 111.870
C3 C2 C4 117.850 C5 C3 C6 110.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.731 C2 C1 H8 121.432
C2 C3 H9 106.812 C2 C4 H10 110.752
C2 C4 H11 111.307 C2 C4 H12 111.307
C3 C5 H13 110.314 C3 C5 H14 110.986
C3 C5 H15 111.300 C3 C6 H16 110.314
C3 C6 H17 110.986 C3 C6 H18 111.300
C5 C3 H9 107.700 C6 C3 H9 107.700
H7 C1 H8 116.836 H10 C4 H11 108.000
H10 C4 H12 108.000 H11 C4 H12 107.316
H13 C5 H14 108.266 H13 C5 H15 107.632
H14 C5 H15 108.220 H16 C6 H17 108.266
H16 C6 H18 107.632 H17 C6 H18 108.220

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