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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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9518 -1.8456 0.0000   -1.7851 -1.0608 0.0000
C2 -0.0663 -0.8309 0.0000   -0.8254 -0.1160 0.0000
C3 -0.5382 0.6359 0.0000   0.6670 -0.4990 0.0000
C4 1.4417 -1.0924 0.0000   -1.1770 1.3736 0.0000
C5 -0.0663 1.3923 1.2831   1.3938 0.0174 1.2831
C6 -0.0663 1.3923 -1.2831   1.3938 0.0174 -1.2831
H7 -0.6307 -2.8908 0.0000   -2.8478 -0.8030 0.0000
H8 -2.0304 -1.6664 0.0000   -1.5416 -2.1267 0.0000
H9 -1.6435 0.6236 0.0000   0.7211 -1.6031 0.0000
H10 1.6466 -2.1745 0.0000   -2.2694 1.5132 0.0000
H11 1.9226 -0.6497 -0.8902   -0.7638 1.8801 -0.8902
H12 1.9226 -0.6497 0.8902   -0.7638 1.8801 0.8902
H13 -0.4786 2.4159 1.2921   2.4403 -0.3328 1.2921
H14 -0.4074 0.8672 2.1904   0.8901 -0.3547 2.1904
H15 1.0336 1.4657 1.3109   1.4010 1.1197 1.3109
H16 -0.4786 2.4159 -1.2921   2.4403 -0.3328 -1.2921
H17 -0.4074 0.8672 -2.1904   0.8901 -0.3547 -2.1904
H18 1.0336 1.4657 -1.3109   1.4010 1.1197 -1.3109
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3467 2.5157 2.5092 3.5937 3.5937 1.0934 1.0934 2.5642 2.6191 3.2380 3.2380 4.4781 3.5289 4.0774 4.4781 3.5289 4.0774
C2 1.3467 1.5408 1.5305 2.5669 2.5669 2.1358 2.1344 2.1455 2.1770 2.1865 2.1865 3.5187 2.7925 2.8641 3.5187 2.7925 2.8641
C3 2.5157 1.5408 2.6281 1.5624 1.5624 3.5279 2.7436 1.1054 3.5597 2.9155 2.9155 2.2004 2.2064 2.2085 2.2004 2.2064 2.2085
C4 2.5092 1.5305 2.6281 3.1772 3.1772 2.7439 3.5192 3.5303 1.1013 1.1044 1.1044 4.2030 3.4724 2.9033 4.2030 3.4724 2.9033
C5 3.5937 2.5669 1.5624 3.1772 2.5661 4.5067 3.8548 2.1736 4.1597 3.5844 2.8774 1.1035 1.1024 1.1027 2.8017 3.5294 2.8185
C6 3.5937 2.5669 1.5624 3.1772 2.5661 4.5067 3.8548 2.1736 4.1597 2.8774 3.5844 2.8017 3.5294 2.8185 1.1035 1.1024 1.1027
H7 1.0934 2.1358 3.5279 2.7439 4.5067 4.5067 1.8596 3.6574 2.3873 3.5121 3.5121 5.4639 4.3555 4.8444 5.4639 4.3555 4.8444
H8 1.0934 2.1344 2.7436 3.5192 3.8548 3.8548 1.8596 2.3224 3.7120 4.1776 4.1776 4.5544 3.7217 4.5735 4.5544 3.7217 4.5735
H9 2.5642 2.1455 1.1054 3.5303 2.1736 2.1736 3.6574 2.3224 4.3190 3.8898 3.8898 2.4978 2.5268 3.0975 2.4978 2.5268 3.0975
H10 2.6191 2.1770 3.5597 1.1013 4.1597 4.1597 2.3873 3.7120 4.3190 1.7871 1.7871 5.2209 4.2742 3.9173 5.2209 4.2742 3.9173
H11 3.2380 2.1865 2.9155 1.1044 3.5844 2.8774 3.5121 4.1776 3.8898 1.7871 1.7804 4.4638 4.1497 3.1796 3.9147 3.0693 2.3328
H12 3.2380 2.1865 2.9155 1.1044 2.8774 3.5844 3.5121 4.1776 3.8898 1.7871 1.7804 3.9147 3.0693 2.3328 4.4638 4.1497 3.1796
H13 4.4781 3.5187 2.2004 4.2030 1.1035 2.8017 5.4639 4.5544 2.4978 5.2209 4.4638 3.9147 1.7917 1.7861 2.5843 3.8120 3.1568
H14 3.5289 2.7925 2.2064 3.4724 1.1024 3.5294 4.3555 3.7217 2.5268 4.2742 4.1497 3.0693 1.7917 1.7912 3.8120 4.3807 3.8333
H15 4.0774 2.8641 2.2085 2.9033 1.1027 2.8185 4.8444 4.5735 3.0975 3.9173 3.1796 2.3328 1.7861 1.7912 3.1568 3.8333 2.6219
H16 4.4781 3.5187 2.2004 4.2030 2.8017 1.1035 5.4639 4.5544 2.4978 5.2209 3.9147 4.4638 2.5843 3.8120 3.1568 1.7917 1.7861
H17 3.5289 2.7925 2.2064 3.4724 3.5294 1.1024 4.3555 3.7217 2.5268 4.2742 3.0693 4.1497 3.8120 4.3807 3.8333 1.7917 1.7912
H18 4.0774 2.8641 2.2085 2.9033 2.8185 1.1027 4.8444 4.5735 3.0975 3.9173 2.3328 3.1796 3.1568 3.8333 2.6219 1.7861 1.7912
Maximum atom distance is 5.4639Å 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 121.055 C1 C2 C4 121.273
C2 C3 C5 111.617 C2 C3 C6 111.617
C3 C2 C4 117.671 C5 C3 C6 110.411
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.814 C2 C1 H8 121.679
C2 C3 H9 107.195 C2 C4 H10 110.561
C2 C4 H11 111.131 C2 C4 H12 111.131
C3 C5 H13 110.058 C3 C5 H14 110.597
C3 C5 H15 110.746 C3 C6 H16 110.058
C3 C6 H17 110.597 C3 C6 H18 110.746
C5 C3 H9 107.902 C6 C3 H9 107.902
H7 C1 H8 116.507 H10 C4 H11 108.234
H10 C4 H12 108.234 H11 C4 H12 107.421
H13 C5 H14 108.628 H13 C5 H15 108.106
H14 C5 H15 108.636 H16 C6 H17 108.628
H16 C6 H18 108.106 H17 C6 H18 108.636

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