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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

HF/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9478 -1.8007 0.0000   -1.8571 -0.8318 0.0000
C2 -0.0642 -0.8205 0.0000   -0.8229 -0.0121 0.0000
C3 -0.5122 0.6309 0.0000   0.5971 -0.5512 0.0000
C4 1.4156 -1.1106 0.0000   -1.0186 1.4831 0.0000
C5 -0.0642 1.3779 1.2613   1.3711 -0.1514 1.2613
C6 -0.0642 1.3779 -1.2613   1.3711 -0.1514 -1.2613
H7 -0.6472 -2.8322 0.0000   -2.8675 -0.4664 0.0000
H8 -2.0048 -1.6077 0.0000   -1.7315 -1.8989 0.0000
H9 -1.5962 0.6196 0.0000   0.5172 -1.6323 0.0000
H10 1.5985 -2.1761 0.0000   -2.0704 1.7332 0.0000
H11 1.9005 -0.6875 -0.8724   -0.5657 1.9402 -0.8724
H12 1.9005 -0.6875 0.8724   -0.5657 1.9402 0.8724
H13 -0.4952 2.3726 1.2797   2.3365 -0.6446 1.2797
H14 -0.3820 0.8581 2.1572   0.8321 -0.4356 2.1572
H15 1.0131 1.4901 1.3011   1.5513 0.9166 1.3011
H16 -0.4952 2.3726 -1.2797   2.3365 -0.6446 -1.2797
H17 -0.3820 0.8581 -2.1572   0.8321 -0.4356 -2.1572
H18 1.0131 1.4901 -1.3011   1.5513 0.9166 -1.3011
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3197 2.4703 2.4621 3.5320 3.5320 1.0744 1.0745 2.5057 2.5738 3.1801 3.1801 4.3885 3.4702 4.0457 4.3885 3.4702 4.0457
C2 1.3197 1.5190 1.5080 2.5345 2.5345 2.0945 2.0942 2.1026 2.1453 2.1538 2.1538 3.4669 2.7517 2.8622 3.4669 2.7517 2.8622
C3 2.4703 1.5190 2.5979 1.5328 1.5328 3.4657 2.6906 1.0840 3.5120 2.8845 2.8845 2.1614 2.1730 2.1812 2.1614 2.1730 2.1812
C4 2.4621 1.5080 2.5979 3.1581 3.1581 2.6869 3.4564 3.4734 1.0811 1.0840 1.0840 4.1739 3.4294 2.9357 4.1739 3.4294 2.9357
C5 3.5320 2.5345 1.5328 3.1581 2.5225 4.4335 3.7777 2.1243 4.1215 3.5607 2.8770 1.0842 1.0835 1.0839 2.7625 3.4724 2.7819
C6 3.5320 2.5345 1.5328 3.1581 2.5225 4.4335 3.7777 2.1243 4.1215 2.8770 3.5607 2.7625 3.4724 2.7819 1.0842 1.0835 1.0839
H7 1.0744 2.0945 3.4657 2.6869 4.4335 4.4335 1.8283 3.5799 2.3396 3.4426 3.4426 5.3620 4.2827 4.8095 5.3620 4.2827 4.8095
H8 1.0745 2.0942 2.6906 3.4564 3.7777 3.7777 1.8283 2.2645 3.6479 4.1060 4.1060 4.4452 3.6561 4.5163 4.4452 3.6561 4.5163
H9 2.5057 2.1026 1.0840 3.4734 2.1243 2.1243 3.5799 2.2645 4.2453 3.8336 3.8336 2.4337 2.4869 3.0429 2.4337 2.4869 3.0429
H10 2.5738 2.1453 3.5120 1.0811 4.1215 4.1215 2.3396 3.6479 4.2453 1.7516 1.7516 5.1683 4.2169 3.9340 5.1683 4.2169 3.9340
H11 3.1801 2.1538 2.8845 1.0840 3.5607 2.8770 3.4426 4.1060 3.8336 1.7516 1.7448 4.4424 4.0960 3.2021 3.9076 3.0413 2.3902
H12 3.1801 2.1538 2.8845 1.0840 2.8770 3.5607 3.4426 4.1060 3.8336 1.7516 1.7448 3.9076 3.0413 2.3902 4.4424 4.0960 3.2021
H13 4.3885 3.4669 2.1614 4.1739 1.0842 2.7625 5.3620 4.4452 2.4337 5.1683 4.4424 3.9076 1.7540 1.7476 2.5594 3.7575 3.1168
H14 3.4702 2.7517 2.1730 3.4294 1.0835 3.4724 4.2827 3.6561 2.4869 4.2169 4.0960 3.0413 1.7540 1.7546 3.7575 4.3144 3.7823
H15 4.0457 2.8622 2.1812 2.9357 1.0839 2.7819 4.8095 4.5163 3.0429 3.9340 3.2021 2.3902 1.7476 1.7546 3.1168 3.7823 2.6022
H16 4.3885 3.4669 2.1614 4.1739 2.7625 1.0842 5.3620 4.4452 2.4337 5.1683 3.9076 4.4424 2.5594 3.7575 3.1168 1.7540 1.7476
H17 3.4702 2.7517 2.1730 3.4294 3.4724 1.0835 4.2827 3.6561 2.4869 4.2169 3.0413 4.0960 3.7575 4.3144 3.7823 1.7540 1.7546
H18 4.0457 2.8622 2.1812 2.9357 2.7819 1.0839 4.8095 4.5163 3.0429 3.9340 2.3902 3.2021 3.1168 3.7823 2.6022 1.7476 1.7546
Maximum atom distance is 5.3620Å 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 120.812 C1 C2 C4 120.944
C2 C3 C5 112.301 C2 C3 C6 112.301
C3 C2 C4 118.244 C5 C3 C6 110.738
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.718 C2 C1 H8 121.687
C2 C3 H9 106.560 C2 C4 H10 110.829
C2 C4 H11 111.336 C2 C4 H12 111.336
C3 C5 H13 110.178 C3 C5 H14 111.151
C3 C5 H15 111.789 C3 C6 H16 110.178
C3 C6 H17 111.151 C3 C6 H18 111.789
C5 C3 H9 107.297 C6 C3 H9 107.297
H7 C1 H8 116.595 H10 C4 H11 107.999
H10 C4 H12 107.999 H11 C4 H12 107.175
H13 C5 H14 108.031 H13 C5 H15 107.430
H14 C5 H15 108.108 H16 C6 H17 108.031
H16 C6 H18 107.430 H17 C6 H18 108.108

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