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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9547 -1.8170 0.0000   -1.7577 -1.0599 0.0000
C2 -0.0633 -0.8179 0.0000   -0.8128 -0.1113 0.0000
C3 -0.5181 0.6315 0.0000   0.6609 -0.4801 0.0000
C4 1.4199 -1.0980 0.0000   -1.1796 1.3529 0.0000
C5 -0.0633 1.3785 1.2637   1.3798 0.0179 1.2637
C6 -0.0633 1.3785 -1.2637   1.3798 0.0179 -1.2637
H7 -0.6471 -2.8584 0.0000   -2.8154 -0.8141 0.0000
H8 -2.0238 -1.6274 0.0000   -1.5056 -2.1160 0.0000
H9 -1.6150 0.6213 0.0000   0.7152 -1.5757 0.0000
H10 1.6133 -2.1733 0.0000   -2.2644 1.4827 0.0000
H11 1.9116 -0.6687 -0.8794   -0.7799 1.8689 -0.8794
H12 1.9116 -0.6687 0.8794   -0.7799 1.8689 0.8794
H13 -0.4849 2.3883 1.2830   2.4127 -0.3436 1.2830
H14 -0.3881 0.8563 2.1683   0.8777 -0.3370 2.1683
H15 1.0260 1.4764 1.3004   1.4135 1.1111 1.3004
H16 -0.4849 2.3883 -1.2830   2.4127 -0.3436 -1.2830
H17 -0.3881 0.8563 -2.1683   0.8777 -0.3370 -2.1683
H18 1.0260 1.4764 -1.3004   1.4135 1.1111 -1.3004
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3390 2.4872 2.4811 3.5500 3.5500 1.0858 1.0858 2.5262 2.5926 3.2106 3.2106 4.4218 3.4884 4.0572 4.4218 3.4884 4.0572
C2 1.3390 1.5191 1.5094 2.5340 2.5340 2.1224 2.1211 2.1164 2.1559 2.1670 2.1670 3.4791 2.7586 2.8533 3.4791 2.7586 2.8533
C3 2.4872 1.5191 2.5976 1.5368 1.5368 3.4923 2.7148 1.0969 3.5228 2.8926 2.8926 2.1757 2.1838 2.1884 2.1757 2.1838 2.1884
C4 2.4811 1.5094 2.5976 3.1512 3.1512 2.7150 3.4842 3.4881 1.0925 1.0952 1.0952 4.1748 3.4336 2.9110 4.1748 3.4336 2.9110
C5 3.5500 2.5340 1.5368 3.1512 2.5275 4.4597 3.8047 2.1396 4.1259 3.5615 2.8703 1.0945 1.0938 1.0943 2.7719 3.4867 2.7876
C6 3.5500 2.5340 1.5368 3.1512 2.5275 4.4597 3.8047 2.1396 4.1259 2.8703 3.5615 2.7719 3.4867 2.7876 1.0945 1.0938 1.0943
H7 1.0858 2.1224 3.4923 2.7150 4.4597 4.4597 1.8468 3.6118 2.3620 3.4807 3.4807 5.4037 4.3090 4.8250 5.4037 4.3090 4.8250
H8 1.0858 2.1211 2.7148 3.4842 3.8047 3.8047 1.8468 2.2856 3.6779 4.1449 4.1449 4.4878 3.6805 4.5416 4.4878 3.6805 4.5416
H9 2.5262 2.1164 1.0969 3.4881 2.1396 2.1396 3.6118 2.2856 4.2699 3.8567 3.8567 2.4588 2.5024 3.0655 2.4588 2.5024 3.0655
H10 2.5926 2.1559 3.5228 1.0925 4.1259 4.1259 2.3620 3.6779 4.2699 1.7681 1.7681 5.1824 4.2291 3.9187 5.1824 4.2291 3.9187
H11 3.2106 2.1670 2.8926 1.0952 3.5615 2.8703 3.4807 4.1449 3.8567 1.7681 1.7589 4.4457 4.1112 3.1839 3.9053 3.0455 2.3585
H12 3.2106 2.1670 2.8926 1.0952 2.8703 3.5615 3.4807 4.1449 3.8567 1.7681 1.7589 3.9053 3.0455 2.3585 4.4457 4.1112 3.1839
H13 4.4218 3.4791 2.1757 4.1748 1.0945 2.7719 5.4037 4.4878 2.4588 5.1824 4.4457 3.9053 1.7720 1.7649 2.5661 3.7773 3.1287
H14 3.4884 2.7586 2.1838 3.4336 1.0938 3.4867 4.3090 3.6805 2.5024 4.2291 4.1112 3.0455 1.7720 1.7712 3.7773 4.3366 3.7968
H15 4.0572 2.8533 2.1884 2.9110 1.0943 2.7876 4.8250 4.5416 3.0655 3.9187 3.1839 2.3585 1.7649 1.7712 3.1287 3.7968 2.6008
H16 4.4218 3.4791 2.1757 4.1748 2.7719 1.0945 5.4037 4.4878 2.4588 5.1824 3.9053 4.4457 2.5661 3.7773 3.1287 1.7720 1.7649
H17 3.4884 2.7586 2.1838 3.4336 3.4867 1.0938 4.3090 3.6805 2.5024 4.2291 3.0455 4.1112 3.7773 4.3366 3.7968 1.7720 1.7712
H18 4.0572 2.8533 2.1884 2.9110 2.7876 1.0943 4.8250 4.5416 3.0655 3.9187 2.3585 3.1839 3.1287 3.7968 2.6008 1.7649 1.7712
Maximum atom distance is 5.4037Å 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 120.838 C1 C2 C4 121.044
C2 C3 C5 112.032 C2 C3 C6 112.032
C3 C2 C4 118.118 C5 C3 C6 110.633
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.805 C2 C1 H8 121.683
C2 C3 H9 106.889 C2 C4 H10 110.893
C2 C4 H11 111.615 C2 C4 H12 111.615
C3 C5 H13 110.423 C3 C5 H14 111.110
C3 C5 H15 111.447 C3 C6 H16 110.423
C3 C6 H17 111.110 C3 C6 H18 111.447
C5 C3 H9 107.485 C6 C3 H9 107.485
H7 C1 H8 116.512 H10 C4 H11 107.841
H10 C4 H12 107.841 H11 C4 H12 106.830
H13 C5 H14 108.150 H13 C5 H15 107.473
H14 C5 H15 108.095 H16 C6 H17 108.150
H16 C6 H18 107.473 H17 C6 H18 108.095

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