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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9545 -1.8134 0.0000   -1.8640 -0.8515 0.0000
C2 -0.0625 -0.8161 0.0000   -0.8183 -0.0167 0.0000
C3 -0.5143 0.6302 0.0000   0.6004 -0.5488 0.0000
C4 1.4149 -1.0928 0.0000   -1.0119 1.4739 0.0000
C5 -0.0625 1.3733 1.2610   1.3676 -0.1393 1.2610
C6 -0.0625 1.3733 -1.2610   1.3676 -0.1393 -1.2610
H7 -0.6441 -2.8582 0.0000   -2.8898 -0.4830 0.0000
H8 -2.0268 -1.6172 0.0000   -1.7282 -1.9331 0.0000
H9 -1.6140 0.6153 0.0000   0.5240 -1.6459 0.0000
H10 1.6121 -2.1702 0.0000   -2.0765 1.7311 0.0000
H11 1.9052 -0.6586 -0.8823   -0.5509 1.9391 -0.8823
H12 1.9052 -0.6586 0.8823   -0.5509 1.9391 0.8823
H13 -0.4907 2.3837 1.2830   2.3525 -0.6235 1.2830
H14 -0.3837 0.8475 2.1685   0.8247 -0.4306 2.1685
H15 1.0297 1.4794 1.2958   1.5347 0.9452 1.2958
H16 -0.4907 2.3837 -1.2830   2.3525 -0.6235 -1.2830
H17 -0.3837 0.8475 -2.1685   0.8247 -0.4306 -2.1685
H18 1.0297 1.4794 -1.2958   1.5347 0.9452 -1.2958
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3381 2.4829 2.4766 3.5413 3.5413 1.0899 1.0901 2.5167 2.5913 3.2078 3.2078 4.4133 3.4798 4.0569 4.4133 3.4798 4.0569
C2 1.3381 1.5152 1.5030 2.5266 2.5266 2.1233 2.1214 2.1110 2.1535 2.1622 2.1622 3.4740 2.7520 2.8533 3.4740 2.7520 2.8533
C3 2.4829 1.5152 2.5866 1.5318 1.5318 3.4908 2.7090 1.0998 3.5162 2.8798 2.8798 2.1730 2.1833 2.1873 2.1730 2.1833 2.1873
C4 2.4766 1.5030 2.5866 3.1392 3.1392 2.7121 3.4814 3.4773 1.0953 1.0988 1.0988 4.1670 3.4209 2.9058 4.1670 3.4209 2.9058
C5 3.5413 2.5266 1.5318 3.1392 2.5220 4.4535 3.7937 2.1382 4.1171 3.5488 2.8537 1.0977 1.0969 1.0979 2.7707 3.4844 2.7823
C6 3.5413 2.5266 1.5318 3.1392 2.5220 4.4535 3.7937 2.1382 4.1171 2.8537 3.5488 2.7707 3.4844 2.7823 1.0977 1.0969 1.0979
H7 1.0899 2.1233 3.4908 2.7121 4.4535 4.4535 1.8579 3.6064 2.3587 3.4807 3.4807 5.3988 4.3014 4.8265 5.3988 4.3014 4.8265
H8 1.0901 2.1214 2.7090 3.4814 3.7937 3.7937 1.8579 2.2704 3.6807 4.1423 4.1423 4.4737 3.6711 4.5399 4.4737 3.6711 4.5399
H9 2.5167 2.1110 1.0998 3.4773 2.1382 2.1382 3.6064 2.2704 4.2622 3.8452 3.8452 2.4566 2.5040 3.0683 2.4566 2.5040 3.0683
H10 2.5913 2.1535 3.5162 1.0953 4.1171 4.1171 2.3587 3.6807 4.2622 1.7746 1.7746 5.1775 4.2181 3.9164 5.1775 4.2181 3.9164
H11 3.2078 2.1622 2.8798 1.0988 3.5488 2.8537 3.4807 4.1423 3.8452 1.7746 1.7645 4.4368 4.1006 3.1751 3.8932 3.0269 2.3470
H12 3.2078 2.1622 2.8798 1.0988 2.8537 3.5488 3.4807 4.1423 3.8452 1.7746 1.7645 3.8932 3.0269 2.3470 4.4368 4.1006 3.1751
H13 4.4133 3.4740 2.1730 4.1670 1.0977 2.7707 5.3988 4.4737 2.4566 5.1775 4.4368 3.8932 1.7764 1.7691 2.5661 3.7795 3.1273
H14 3.4798 2.7520 2.1833 3.4209 1.0969 3.4844 4.3014 3.6711 2.5040 4.2181 4.1006 3.0269 1.7764 1.7773 3.7795 4.3370 3.7945
H15 4.0569 2.8533 2.1873 2.9058 1.0979 2.7823 4.8265 4.5399 3.0683 3.9164 3.1751 2.3470 1.7691 1.7773 3.1273 3.7945 2.5916
H16 4.4133 3.4740 2.1730 4.1670 2.7707 1.0977 5.3988 4.4737 2.4566 5.1775 3.8932 4.4368 2.5661 3.7795 3.1273 1.7764 1.7691
H17 3.4798 2.7520 2.1833 3.4209 3.4844 1.0969 4.3014 3.6711 2.5040 4.2181 3.0269 4.1006 3.7795 4.3370 3.7945 1.7764 1.7773
H18 4.0569 2.8533 2.1873 2.9058 2.7823 1.0979 4.8265 4.5399 3.0683 3.9164 2.3470 3.1751 3.1273 3.7945 2.5916 1.7691 1.7773
Maximum atom distance is 5.3988Å 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 120.839 C1 C2 C4 121.203
C2 C3 C5 112.031 C2 C3 C6 112.031
C3 C2 C4 117.958 C5 C3 C6 110.813
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.638 C2 C1 H8 121.445
C2 C3 H9 106.576 C2 C4 H10 110.982
C2 C4 H11 111.460 C2 C4 H12 111.460
C3 C5 H13 110.366 C3 C5 H14 111.232
C3 C5 H15 111.493 C3 C6 H16 110.366
C3 C6 H17 111.232 C3 C6 H18 111.493
C5 C3 H9 107.546 C6 C3 H9 107.546
H7 C1 H8 116.916 H10 C4 H11 107.962
H10 C4 H12 107.962 H11 C4 H12 106.820
H13 C5 H14 108.080 H13 C5 H15 107.370
H14 C5 H15 108.147 H16 C6 H17 108.080
H16 C6 H18 107.370 H17 C6 H18 108.147

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