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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

QCISD(T)/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7594 -1.0641 0.0000   -1.1597 -1.6979 0.0000
C2 -0.4772 -0.6661 0.0000   -0.6915 -0.4397 0.0000
C3 -0.1220 0.8103 0.0000   0.8023 -0.1666 0.0000
C4 0.6572 -1.6659 0.0000   -1.6270 0.7482 0.0000
C5 0.6572 1.2087 1.2633   1.2431 0.5894 1.2633
C6 0.6572 1.2087 -1.2633   1.2431 0.5894 -1.2633
H7 -2.0293 -2.1158 0.0000   -2.2247 -1.9093 0.0000
H8 -2.5730 -0.3448 0.0000   -0.4864 -2.5500 0.0000
H9 -1.0684 1.3651 0.0000   1.3040 -1.1422 0.0000
H10 0.2710 -2.6882 0.0000   -2.6691 0.4191 0.0000
H11 1.2945 -1.5434 -0.8824   -1.4695 1.3778 -0.8824
H12 1.2945 -1.5434 0.8824   -1.4695 1.3778 0.8824
H13 0.7944 2.2946 1.2979   2.3349 0.6664 1.2979
H14 0.1221 0.8995 2.1666   0.9049 0.0722 2.1666
H15 1.6500 0.7466 1.2776   0.8366 1.6062 1.2776
H16 0.7944 2.2946 -1.2979   2.3349 0.6664 -1.2979
H17 0.1221 0.8995 -2.1666   0.9049 0.0722 -2.1666
H18 1.6500 0.7466 -1.2776   0.8366 1.6062 -1.2776
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3425 2.4888 2.4904 3.5498 3.5498 1.0858 1.0859 2.5256 2.6000 3.2148 3.2148 4.4144 3.4770 4.0662 4.4144 3.4770 4.0662
C2 1.3425 1.5185 1.5121 2.5294 2.5294 2.1238 2.1202 2.1155 2.1561 2.1650 2.1650 3.4738 2.7395 2.8553 3.4738 2.7395 2.8553
C3 2.4888 1.5185 2.5959 1.5368 1.5368 3.4928 2.7095 1.0971 3.5205 2.8853 2.8853 2.1743 2.1822 2.1854 2.1743 2.1822 2.1854
C4 2.4904 1.5121 2.5959 3.1399 3.1399 2.7239 3.4899 3.4878 1.0929 1.0954 1.0954 4.1699 3.4003 2.9048 4.1699 3.4003 2.9048
C5 3.5498 2.5294 1.5368 3.1399 2.5267 4.4571 3.8004 2.1444 4.1147 3.5474 2.8504 1.0951 1.0945 1.0951 2.7853 3.4852 2.7668
C6 3.5498 2.5294 1.5368 3.1399 2.5267 4.4571 3.8004 2.1444 4.1147 2.8504 3.5474 2.7853 3.4852 2.7668 1.0951 1.0945 1.0951
H7 1.0858 2.1238 3.4928 2.7239 4.4571 4.4571 1.8526 3.6111 2.3704 3.4863 3.4863 5.3953 4.2913 4.8335 5.3953 4.2913 4.8335
H8 1.0859 2.1202 2.7095 3.4899 3.8004 3.8004 1.8526 2.2776 3.6851 4.1440 4.1440 4.4710 3.6750 4.5449 4.4710 3.6750 4.5449
H9 2.5256 2.1155 1.0971 3.4878 2.1444 2.1444 3.6111 2.2776 4.2689 3.8499 3.8499 2.4533 2.5156 3.0667 2.4533 2.5156 3.0667
H10 2.6000 2.1561 3.5205 1.0929 4.1147 4.1147 2.3704 3.6851 4.2689 1.7711 1.7711 5.1756 4.1938 3.9155 5.1756 4.1938 3.9155
H11 3.2148 2.1650 2.8853 1.0954 3.5474 2.8504 3.4863 4.1440 3.8499 1.7711 1.7648 4.4423 4.0791 3.1679 3.8926 2.9986 2.3508
H12 3.2148 2.1650 2.8853 1.0954 2.8504 3.5474 3.4863 4.1440 3.8499 1.7711 1.7648 3.8926 2.9986 2.3508 4.4423 4.0791 3.1679
H13 4.4144 3.4738 2.1743 4.1699 1.0951 2.7853 5.3953 4.4710 2.4533 5.1756 4.4423 3.8926 1.7756 1.7688 2.5959 3.7949 3.1243
H14 3.4770 2.7395 2.1822 3.4003 1.0945 3.4852 4.2913 3.6750 2.5156 4.1938 4.0791 2.9986 1.7756 1.7743 3.7949 4.3332 3.7710
H15 4.0662 2.8553 2.1854 2.9048 1.0951 2.7668 4.8335 4.5449 3.0667 3.9155 3.1679 2.3508 1.7688 1.7743 3.1243 3.7710 2.5551
H16 4.4144 3.4738 2.1743 4.1699 2.7853 1.0951 5.3953 4.4710 2.4533 5.1756 3.8926 4.4423 2.5959 3.7949 3.1243 1.7756 1.7688
H17 3.4770 2.7395 2.1822 3.4003 3.4852 1.0945 4.2913 3.6750 2.5156 4.1938 2.9986 4.0791 3.7949 4.3332 3.7710 1.7756 1.7743
H18 4.0662 2.8553 2.1854 2.9048 2.7668 1.0951 4.8335 4.5449 3.0667 3.9155 2.3508 3.1679 3.1243 3.7710 2.5551 1.7688 1.7743
Maximum atom distance is 5.3953Å 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 120.773 C1 C2 C4 121.366
C2 C3 C5 111.754 C2 C3 C6 111.754
C3 C2 C4 117.860 C5 C3 C6 110.578
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.639 C2 C1 H8 121.275
C2 C3 H9 106.852 C2 C4 H10 110.694
C2 C4 H11 111.260 C2 C4 H12 111.260
C3 C5 H13 110.276 C3 C5 H14 110.937
C3 C5 H15 111.158 C3 C6 H16 110.276
C3 C6 H17 110.937 C3 C6 H18 111.158
C5 C3 H9 107.837 C6 C3 H9 107.837
H7 C1 H8 117.086 H10 C4 H11 108.073
H10 C4 H12 108.073 H11 C4 H12 107.331
H13 C5 H14 108.376 H13 C5 H15 107.724
H14 C5 H15 108.260 H16 C6 H17 108.376
H16 C6 H18 107.724 H17 C6 H18 108.260

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