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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/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7627 -1.0738 0.0000   -1.1765 -1.6959 0.0000
C2 -0.4753 -0.6733 0.0000   -0.7003 -0.4345 0.0000
C3 -0.1225 0.8153 0.0000   0.8066 -0.1707 0.0000
C4 0.6583 -1.6937 0.0000   -1.6516 0.7577 0.0000
C5 0.6583 1.2260 1.2681   1.2629 0.5844 1.2681
C6 0.6583 1.2260 -1.2681   1.2629 0.5844 -1.2681
H7 -2.0336 -2.1223 0.0000   -2.2393 -1.9040 0.0000
H8 -2.5782 -0.3605 0.0000   -0.5129 -2.5523 0.0000
H9 -1.0639 1.3647 0.0000   1.2991 -1.1431 0.0000
H10 0.2631 -2.7085 0.0000   -2.6881 0.4234 0.0000
H11 1.2947 -1.5790 -0.8797   -1.4993 1.3861 -0.8797
H12 1.2947 -1.5790 0.8797   -1.4993 1.3861 0.8797
H13 0.8058 2.3082 1.2858   2.3520 0.6673 1.2858
H14 0.1173 0.9437 2.1732   0.9490 0.0610 2.1732
H15 1.6451 0.7606 1.3038   0.8569 1.5971 1.3038
H16 0.8058 2.3082 -1.2858   2.3520 0.6673 -1.2858
H17 0.1173 0.9437 -2.1732   0.9490 0.0610 -2.1732
H18 1.6451 0.7606 -1.3038   0.8569 1.5971 -1.3038
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3483 2.5018 2.4992 3.5719 3.5719 1.0829 1.0834 2.5366 2.6031 3.2213 3.2213 4.4372 3.5111 4.0839 4.4372 3.5111 4.0839
C2 1.3483 1.5298 1.5253 2.5496 2.5496 2.1279 2.1260 2.1212 2.1651 2.1742 2.1742 3.4905 2.7729 2.8726 3.4905 2.7729 2.8726
C3 2.5018 1.5298 2.6276 1.5448 1.5448 3.5045 2.7227 1.0900 3.5448 2.9180 2.9180 2.1780 2.1902 2.1971 2.1780 2.1902 2.1971
C4 2.4992 1.5253 2.6276 3.1832 3.1832 2.7258 3.5004 3.5099 1.0891 1.0918 1.0918 4.2060 3.4600 2.9491 4.2060 3.4600 2.9491
C5 3.5719 2.5496 1.5448 3.1832 2.5363 4.4794 3.8210 2.1433 4.1527 3.5897 2.9023 1.0924 1.0916 1.0916 2.7777 3.4950 2.7938
C6 3.5719 2.5496 1.5448 3.1832 2.5363 4.4794 3.8210 2.1433 4.1527 2.9023 3.5897 2.7777 3.4950 2.7938 1.0924 1.0916 1.0916
H7 1.0829 2.1279 3.5045 2.7258 4.4794 4.4794 1.8441 3.6193 2.3703 3.4852 3.4852 5.4171 4.3301 4.8522 5.4171 4.3301 4.8522
H8 1.0834 2.1260 2.7227 3.5004 3.8210 3.8210 1.8441 2.2955 3.6860 4.1543 4.1543 4.4974 3.6999 4.5600 4.4974 3.6999 4.5600
H9 2.5366 2.1212 1.0900 3.5099 2.1433 2.1433 3.6193 2.2955 4.2839 3.8732 3.8732 2.4575 2.5090 3.0665 2.4575 2.5090 3.0665
H10 2.6031 2.1651 3.5448 1.0891 4.1527 4.1527 2.3703 3.6860 4.2839 1.7646 1.7646 5.2073 4.2524 3.9553 5.2073 4.2524 3.9553
H11 3.2213 2.1742 2.9180 1.0918 3.5897 2.9023 3.4852 4.1543 3.8732 1.7646 1.7594 4.4764 4.1316 3.2193 3.9388 3.0698 2.4033
H12 3.2213 2.1742 2.9180 1.0918 2.9023 3.5897 3.4852 4.1543 3.8732 1.7646 1.7594 3.9388 3.0698 2.4033 4.4764 4.1316 3.2193
H13 4.4372 3.4905 2.1780 4.2060 1.0924 2.7777 5.4171 4.4974 2.4575 5.2073 4.4764 3.9388 1.7673 1.7607 2.5715 3.7816 3.1314
H14 3.5111 2.7729 2.1902 3.4600 1.0916 3.4950 4.3301 3.6999 2.5090 4.2524 4.1316 3.0698 1.7673 1.7674 3.7816 4.3464 3.8023
H15 4.0839 2.8726 2.1971 2.9491 1.0916 2.7938 4.8522 4.5600 3.0665 3.9553 3.2193 2.4033 1.7607 1.7674 3.1314 3.8023 2.6076
H16 4.4372 3.4905 2.1780 4.2060 2.7777 1.0924 5.4171 4.4974 2.4575 5.2073 3.9388 4.4764 2.5715 3.7816 3.1314 1.7673 1.7607
H17 3.5111 2.7729 2.1902 3.4600 3.4950 1.0916 4.3301 3.6999 2.5090 4.2524 3.0698 4.1316 3.7816 4.3464 3.8023 1.7673 1.7674
H18 4.0839 2.8726 2.1971 2.9491 2.7938 1.0916 4.8522 4.5600 3.0665 3.9553 2.4033 3.2193 3.1314 3.8023 2.6076 1.7607 1.7674
Maximum atom distance is 5.4171Å 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 120.616 C1 C2 C4 120.730
C2 C3 C5 112.041 C2 C3 C6 112.041
C3 C2 C4 118.655 C5 C3 C6 110.349
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.765 C2 C1 H8 121.544
C2 C3 H9 106.931 C2 C4 H10 110.710
C2 C4 H11 111.279 C2 C4 H12 111.279
C3 C5 H13 110.172 C3 C5 H14 111.185
C3 C5 H15 111.737 C3 C6 H16 110.172
C3 C6 H17 111.185 C3 C6 H18 111.737
C5 C3 H9 107.610 C6 C3 H9 107.610
H7 C1 H8 116.692 H10 C4 H11 108.026
H10 C4 H12 108.026 H11 C4 H12 107.366
H13 C5 H14 108.041 H13 C5 H15 107.449
H14 C5 H15 108.105 H16 C6 H17 108.041
H16 C6 H18 107.449 H17 C6 H18 108.105

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