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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

TPSSh/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9507 -1.8141 0.0000   -1.8662 -0.8437 0.0000
C2 -0.0633 -0.8185 0.0000   -0.8208 -0.0156 0.0000
C3 -0.5191 0.6291 0.0000   0.5979 -0.5547 0.0000
C4 1.4172 -1.0980 0.0000   -1.0138 1.4786 0.0000
C5 -0.0633 1.3779 1.2630   1.3719 -0.1432 1.2630
C6 -0.0633 1.3779 -1.2630   1.3719 -0.1432 -1.2630
H7 -0.6407 -2.8536 0.0000   -2.8860 -0.4739 0.0000
H8 -2.0184 -1.6221 0.0000   -1.7366 -1.9208 0.0000
H9 -1.6138 0.6137 0.0000   0.5189 -1.6467 0.0000
H10 1.6083 -2.1717 0.0000   -2.0746 1.7318 0.0000
H11 1.9063 -0.6664 -0.8785   -0.5545 1.9418 -0.8785
H12 1.9063 -0.6664 0.8785   -0.5545 1.9418 0.8785
H13 -0.4778 2.3891 1.2735   2.3573 -0.6157 1.2735
H14 -0.3944 0.8635 2.1676   0.8391 -0.4439 2.1676
H15 1.0253 1.4680 1.3015   1.5250 0.9383 1.3015
H16 -0.4778 2.3891 -1.2735   2.3573 -0.6157 -1.2735
H17 -0.3944 0.8635 -2.1676   0.8391 -0.4439 -2.1676
H18 1.0253 1.4680 -1.3015   1.5250 0.9383 -1.3015
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3336 2.4810 2.4738 3.5455 3.5455 1.0848 1.0848 2.5167 2.5839 3.2018 3.2018 4.4173 3.4896 4.0460 4.4173 3.4896 4.0460
C2 1.3336 1.5177 1.5067 2.5336 2.5336 2.1154 2.1138 2.1108 2.1507 2.1620 2.1620 3.4760 2.7636 2.8473 3.4760 2.7636 2.8473
C3 2.4810 1.5177 2.5947 1.5374 1.5374 3.4848 2.7048 1.0948 3.5171 2.8866 2.8866 2.1728 2.1838 2.1869 2.1728 2.1838 2.1869
C4 2.4738 1.5067 2.5947 3.1491 3.1491 2.7050 3.4754 3.4810 1.0905 1.0942 1.0942 4.1681 3.4392 2.9038 4.1681 3.4392 2.9038
C5 3.5455 2.5336 1.5374 3.1491 2.5259 4.4535 3.7970 2.1408 4.1217 3.5559 2.8646 1.0930 1.0921 1.0930 2.7619 3.4847 2.7874
C6 3.5455 2.5336 1.5374 3.1491 2.5259 4.4535 3.7970 2.1408 4.1217 2.8646 3.5559 2.7619 3.4847 2.7874 1.0930 1.0921 1.0930
H7 1.0848 2.1154 3.4848 2.7050 4.4535 4.4535 1.8479 3.6012 2.3502 3.4703 3.4703 5.3976 4.3100 4.8110 5.3976 4.3100 4.8110
H8 1.0848 2.1138 2.7048 3.4754 3.7970 3.7970 1.8479 2.2721 3.6682 4.1338 4.1338 4.4817 3.6762 4.5284 4.4817 3.6762 4.5284
H9 2.5167 2.1108 1.0948 3.4810 2.1408 2.1408 3.6012 2.2721 4.2592 3.8472 3.8472 2.4626 2.4996 3.0641 2.4626 2.4996 3.0641
H10 2.5839 2.1507 3.5171 1.0905 4.1217 4.1217 2.3502 3.6682 4.2592 1.7682 1.7682 5.1744 4.2334 3.9091 5.1744 4.2334 3.9091
H11 3.2018 2.1620 2.8866 1.0942 3.5559 2.8646 3.4703 4.1338 3.8472 1.7682 1.7571 4.4329 4.1125 3.1755 3.8956 3.0488 2.3474
H12 3.2018 2.1620 2.8866 1.0942 2.8646 3.5559 3.4703 4.1338 3.8472 1.7682 1.7571 3.8956 3.0488 2.3474 4.4329 4.1125 3.1755
H13 4.4173 3.4760 2.1728 4.1681 1.0930 2.7619 5.3976 4.4817 2.4626 5.1744 4.4329 3.8956 1.7703 1.7631 2.5470 3.7651 3.1206
H14 3.4896 2.7636 2.1838 3.4392 1.0921 3.4847 4.3100 3.6762 2.4996 4.2334 4.1125 3.0488 1.7703 1.7695 3.7651 4.3353 3.7968
H15 4.0460 2.8473 2.1869 2.9038 1.0930 2.7874 4.8110 4.5284 3.0641 3.9091 3.1755 2.3474 1.7631 1.7695 3.1206 3.7968 2.6030
H16 4.4173 3.4760 2.1728 4.1681 2.7619 1.0930 5.3976 4.4817 2.4626 5.1744 3.8956 4.4329 2.5470 3.7651 3.1206 1.7703 1.7631
H17 3.4896 2.7636 2.1838 3.4392 3.4847 1.0921 4.3100 3.6762 2.4996 4.2334 3.0488 4.1125 3.7651 4.3353 3.7968 1.7703 1.7695
H18 4.0460 2.8473 2.1869 2.9038 2.7874 1.0930 4.8110 4.5284 3.0641 3.9091 2.3474 3.1755 3.1206 3.7968 2.6030 1.7631 1.7695
Maximum atom distance is 5.3976Å 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 120.809 C1 C2 C4 121.023
C2 C3 C5 112.057 C2 C3 C6 112.057
C3 C2 C4 118.168 C5 C3 C6 110.474
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.682 C2 C1 H8 121.522
C2 C3 H9 106.672 C2 C4 H10 110.784
C2 C4 H11 111.469 C2 C4 H12 111.469
C3 C5 H13 110.249 C3 C5 H14 111.178
C3 C5 H15 111.370 C3 C6 H16 110.249
C3 C6 H17 111.178 C3 C6 H18 111.370
C5 C3 H9 107.656 C6 C3 H9 107.656
H7 C1 H8 116.796 H10 C4 H11 108.062
H10 C4 H12 108.062 H11 C4 H12 106.817
H13 C5 H14 108.230 H13 C5 H15 107.522
H14 C5 H15 108.156 H16 C6 H17 108.230
H16 C6 H18 107.522 H17 C6 H18 108.156

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