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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/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9667 -1.8378 0.0000   -1.7788 -1.0715 0.0000
C2 -0.0642 -0.8288 0.0000   -0.8237 -0.1121 0.0000
C3 -0.5195 0.6398 0.0000   0.6688 -0.4816 0.0000
C4 1.4385 -1.1077 0.0000   -1.1891 1.3720 0.0000
C5 -0.0642 1.3951 1.2812   1.3964 0.0166 1.2812
C6 -0.0642 1.3951 -1.2812   1.3964 0.0166 -1.2812
H7 -0.6633 -2.8890 0.0000   -2.8457 -0.8294 0.0000
H8 -2.0444 -1.6488 0.0000   -1.5277 -2.1364 0.0000
H9 -1.6268 0.6260 0.0000   0.7191 -1.5878 0.0000
H10 1.6281 -2.1934 0.0000   -2.2839 1.4984 0.0000
H11 1.9301 -0.6774 -0.8897   -0.7879 1.8877 -0.8897
H12 1.9301 -0.6774 0.8897   -0.7879 1.8877 0.8897
H13 -0.5014 2.4079 1.3034   2.4329 -0.3612 1.3034
H14 -0.3883 0.8560 2.1870   0.8770 -0.3381 2.1870
H15 1.0337 1.4990 1.3127   1.4367 1.1188 1.3127
H16 -0.5014 2.4079 -1.3034   2.4329 -0.3612 -1.3034
H17 -0.3883 0.8560 -2.1870   0.8770 -0.3381 -2.1870
H18 1.0337 1.4990 -1.3127   1.4367 1.1188 -1.3127
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3538 2.5176 2.5136 3.5927 3.5927 1.0941 1.0941 2.5507 2.6190 3.2450 3.2450 4.4656 3.5177 4.1061 4.4656 3.5177 4.1061
C2 1.3538 1.5375 1.5284 2.5665 2.5665 2.1455 2.1433 2.1350 2.1739 2.1890 2.1890 3.5166 2.7796 2.8892 3.5166 2.7796 2.8892
C3 2.5176 1.5375 2.6244 1.5554 1.5554 3.5317 2.7502 1.1074 3.5551 2.9201 2.9201 2.1967 2.2016 2.2077 2.1967 2.2016 2.2077
C4 2.5136 1.5284 2.6244 3.1880 3.1880 2.7551 3.5247 3.5216 1.1021 1.1038 1.1038 4.2216 3.4607 2.9465 4.2216 3.4607 2.9465
C5 3.5927 2.5665 1.5554 3.1880 2.5624 4.5115 3.8507 2.1621 4.1692 3.6035 2.9027 1.1034 1.1028 1.1033 2.8102 3.5248 2.8186
C6 3.5927 2.5665 1.5554 3.1880 2.5624 4.5115 3.8507 2.1621 4.1692 2.9027 3.6035 2.8102 3.5248 2.8186 1.1034 1.1028 1.1033
H7 1.0941 2.1455 3.5317 2.7551 4.5115 4.5115 1.8562 3.6446 2.3946 3.5226 3.5226 5.4573 4.3455 4.8844 5.4573 4.3455 4.8844
H8 1.0941 2.1433 2.7502 3.5247 3.8507 3.8507 1.8562 2.3129 3.7127 4.1872 4.1872 4.5318 3.7148 4.5943 4.5318 3.7148 4.5943
H9 2.5507 2.1350 1.1074 3.5216 2.1621 2.1621 3.6446 2.3129 4.3062 3.8912 3.8912 2.4780 2.5238 3.0925 2.4780 2.5238 3.0925
H10 2.6190 2.1739 3.5551 1.1021 4.1692 4.1692 2.3946 3.7127 4.3062 1.7836 1.7836 5.2350 4.2600 3.9636 5.2350 4.2600 3.9636
H11 3.2450 2.1890 2.9201 1.1038 3.6035 2.9027 3.5226 4.1872 3.8912 1.7836 1.7794 4.4990 4.1464 3.2235 3.9500 3.0674 2.3915
H12 3.2450 2.1890 2.9201 1.1038 2.9027 3.6035 3.5226 4.1872 3.8912 1.7836 1.7794 3.9500 3.0674 2.3915 4.4990 4.1464 3.2235
H13 4.4656 3.5166 2.1967 4.2216 1.1034 2.8102 5.4573 4.5318 2.4780 5.2350 4.4990 3.9500 1.7894 1.7841 2.6069 3.8216 3.1666
H14 3.5177 2.7796 2.2016 3.4607 1.1028 3.5248 4.3455 3.7148 2.5238 4.2600 4.1464 3.0674 1.7894 1.7889 3.8216 4.3740 3.8319
H15 4.1061 2.8892 2.2077 2.9465 1.1033 2.8186 4.8844 4.5943 3.0925 3.9636 3.2235 2.3915 1.7841 1.7889 3.1666 3.8319 2.6254
H16 4.4656 3.5166 2.1967 4.2216 2.8102 1.1034 5.4573 4.5318 2.4780 5.2350 3.9500 4.4990 2.6069 3.8216 3.1666 1.7894 1.7841
H17 3.5177 2.7796 2.2016 3.4607 3.5248 1.1028 4.3455 3.7148 2.5238 4.2600 3.0674 4.1464 3.8216 4.3740 3.8319 1.7894 1.7889
H18 4.1061 2.8892 2.2077 2.9465 2.8186 1.1033 4.8844 4.5943 3.0925 3.9636 2.3915 3.2235 3.1666 3.8319 2.6254 1.7841 1.7889
Maximum atom distance is 5.4573Å 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 120.966 C1 C2 C4 121.296
C2 C3 C5 112.158 C2 C3 C6 112.158
C3 C2 C4 117.739 C5 C3 C6 110.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 122.089 C2 C1 H8 121.865
C2 C3 H9 106.511 C2 C4 H10 110.419
C2 C4 H11 111.514 C2 C4 H12 111.514
C3 C5 H13 110.266 C3 C5 H14 110.683
C3 C5 H15 111.136 C3 C6 H16 110.266
C3 C6 H17 110.683 C3 C6 H18 111.136
C5 C3 H9 107.381 C6 C3 H9 107.381
H7 C1 H8 116.046 H10 C4 H11 107.905
H10 C4 H12 107.905 H11 C4 H12 107.419
H13 C5 H14 108.401 H13 C5 H15 107.894
H14 C5 H15 108.363 H16 C6 H17 108.401
H16 C6 H18 107.894 H17 C6 H18 108.363

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