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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

MP4=FULL/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7759 -1.0782 0.0000   -1.7889 -1.0565 0.0000
C2 -0.4898 -0.6704 0.0000   -0.8223 -0.1153 0.0000
C3 -0.1278 0.8231 0.0000   0.6652 -0.5012 0.0000
C4 0.6681 -1.6762 0.0000   -1.1622 1.3803 0.0000
C5 0.6681 1.2181 1.2806   1.3892 0.0139 1.2806
C6 0.6681 1.2181 -1.2806   1.3892 0.0139 -1.2806
H7 -2.0470 -2.1354 0.0000   -2.8489 -0.7964 0.0000
H8 -2.6042 -0.3675 0.0000   -1.5534 -2.1223 0.0000
H9 -1.0765 1.3873 0.0000   0.7147 -1.6040 0.0000
H10 0.2770 -2.7038 0.0000   -2.2527 1.5206 0.0000
H11 1.3016 -1.5467 -0.8904   -0.7490 1.8776 -0.8904
H12 1.3016 -1.5467 0.8904   -0.7490 1.8776 0.8904
H13 0.8413 2.3047 1.2964   2.4289 -0.3464 1.2964
H14 0.1059 0.9364 2.1827   0.8755 -0.3487 2.1827
H15 1.6441 0.7119 1.2979   1.4038 1.1133 1.2979
H16 0.8413 2.3047 -1.2964   2.4289 -0.3464 -1.2964
H17 0.1059 0.9364 -2.1827   0.8755 -0.3487 -2.1827
H18 1.6441 0.7119 -1.2979   1.4038 1.1133 -1.2979
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3492 2.5162 2.5161 3.5898 3.5898 1.0914 1.0915 2.5628 2.6185 3.2378 3.2378 4.4693 3.5162 4.0726 4.4693 3.5162 4.0726
C2 1.3492 1.5367 1.5338 2.5587 2.5587 2.1380 2.1360 2.1397 2.1731 2.1840 2.1840 3.5077 2.7750 2.8547 3.5077 2.7750 2.8547
C3 2.5162 1.5367 2.6229 1.5587 1.5587 3.5265 2.7478 1.1038 3.5500 2.9072 2.9072 2.1943 2.1980 2.1992 2.1943 2.1980 2.1992
C4 2.5161 1.5338 2.6229 3.1649 3.1649 2.7537 3.5244 3.5254 1.0995 1.1003 1.1003 4.1903 3.4504 2.8879 4.1903 3.4504 2.8879
C5 3.5898 2.5587 1.5587 3.1649 2.5611 4.5009 3.8552 2.1708 4.1441 3.5719 2.8631 1.1005 1.0996 1.0995 2.8020 3.5199 2.8031
C6 3.5898 2.5587 1.5587 3.1649 2.5611 4.5009 3.8552 2.1708 4.1441 2.8631 3.5719 2.8020 3.5199 2.8031 1.1005 1.0996 1.0995
H7 1.0914 2.1380 3.5265 2.7537 4.5009 4.5009 1.8537 3.6539 2.3925 3.5146 3.5146 5.4532 4.3399 4.8390 5.4532 4.3399 4.8390
H8 1.0915 2.1360 2.7478 3.5244 3.8552 3.8552 1.8537 2.3266 3.7094 4.1760 4.1760 4.5490 3.7160 4.5715 4.5490 3.7160 4.5715
H9 2.5628 2.1397 1.1038 3.5254 2.1708 2.1708 3.6539 2.3266 4.3091 3.8802 3.8802 2.4901 2.5230 3.0891 2.4901 2.5230 3.0891
H10 2.6185 2.1731 3.5500 1.0995 4.1441 4.1441 2.3925 3.7094 4.3091 1.7836 1.7836 5.2043 4.2478 3.9014 5.2043 4.2478 3.9014
H11 3.2378 2.1840 2.9072 1.1003 3.5719 2.8631 3.5146 4.1760 3.8802 1.7836 1.7807 4.4528 4.1278 3.1634 3.9000 3.0439 2.3205
H12 3.2378 2.1840 2.9072 1.1003 2.8631 3.5719 3.5146 4.1760 3.8802 1.7836 1.7807 3.9000 3.0439 2.3205 4.4528 4.1278 3.1634
H13 4.4693 3.5077 2.1943 4.1903 1.1005 2.8020 5.4532 4.5490 2.4901 5.2043 4.4528 3.9000 1.7885 1.7837 2.5928 3.8101 3.1483
H14 3.5162 2.7750 2.1980 3.4504 1.0996 3.5199 4.3399 3.7160 2.5230 4.2478 4.1278 3.0439 1.7885 1.7886 3.8101 4.3653 3.8119
H15 4.0726 2.8547 2.1992 2.8879 1.0995 2.8031 4.8390 4.5715 3.0891 3.9014 3.1634 2.3205 1.7837 1.7886 3.1483 3.8119 2.5959
H16 4.4693 3.5077 2.1943 4.1903 2.8020 1.1005 5.4532 4.5490 2.4901 5.2043 3.9000 4.4528 2.5928 3.8101 3.1483 1.7885 1.7837
H17 3.5162 2.7750 2.1980 3.4504 3.5199 1.0996 4.3399 3.7160 2.5230 4.2478 3.0439 4.1278 3.8101 4.3653 3.8119 1.7885 1.7886
H18 4.0726 2.8547 2.1992 2.8879 2.8031 1.0995 4.8390 4.5715 3.0891 3.9014 2.3205 3.1634 3.1483 3.8119 2.5959 1.7837 1.7886
Maximum atom distance is 5.4532Å 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 121.219 C1 C2 C4 121.431
C2 C3 C5 111.506 C2 C3 C6 111.506
C3 C2 C4 117.350 C5 C3 C6 110.487
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.975 C2 C1 H8 121.773
C2 C3 H9 107.113 C2 C4 H10 110.136
C2 C4 H11 110.945 C2 C4 H12 110.945
C3 C5 H13 110.023 C3 C5 H14 110.362
C3 C5 H15 110.462 C3 C6 H16 110.023
C3 C6 H17 110.362 C3 C6 H18 110.462
C5 C3 H9 108.022 C6 C3 H9 108.022
H7 C1 H8 116.251 H10 C4 H11 108.346
H10 C4 H12 108.346 H11 C4 H12 108.032
H13 C5 H14 108.761 H13 C5 H15 108.340
H14 C5 H15 108.842 H16 C6 H17 108.761
H16 C6 H18 108.340 H17 C6 H18 108.842

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