return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2=FULL/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7564 -1.0617 0.0000   -0.1407 -2.0475 0.0000
C2 -0.4747 -0.6624 0.0000   -0.3719 -0.7251 0.0000
C3 -0.1226 0.8082 0.0000   0.7748 0.2607 0.0000
C4 0.6554 -1.6586 0.0000   -1.7747 -0.1759 0.0000
C5 0.6554 1.2036 1.2593   0.7705 1.1334 1.2593
C6 0.6554 1.2036 -1.2593   0.7705 1.1334 -1.2593
H7 -2.0220 -2.1147 0.0000   -0.9556 -2.7654 0.0000
H8 -2.5679 -0.3402 0.0000   0.8722 -2.4391 0.0000
H9 -1.0686 1.3644 0.0000   1.7021 -0.3261 0.0000
H10 0.2692 -2.6807 0.0000   -2.5069 -0.9869 0.0000
H11 1.2929 -1.5357 -0.8814   -1.9570 0.4472 -0.8814
H12 1.2929 -1.5357 0.8814   -1.9570 0.4472 0.8814
H13 0.8063 2.2874 1.2897   1.6653 1.7634 1.2897
H14 0.1156 0.9047 2.1626   0.7516 0.5167 2.1626
H15 1.6422 0.7308 1.2761   -0.1013 1.7946 1.2761
H16 0.8063 2.2874 -1.2897   1.6653 1.7634 -1.2897
H17 0.1156 0.9047 -2.1626   0.7516 0.5167 -2.1626
H18 1.6422 0.7308 -1.2761   -0.1013 1.7946 -1.2761
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 2.4831 2.4845 3.5404 3.5404 1.0860 1.0859 2.5218 2.5930 3.2093 3.2093 4.4099 3.4711 4.0487 4.4099 3.4711 4.0487
C2 1.3425 1.5122 1.5065 2.5189 2.5189 2.1221 2.1179 2.1120 2.1510 2.1596 2.1596 3.4649 2.7352 2.8373 3.4649 2.7352 2.8373
C3 2.4831 1.5122 2.5866 1.5321 1.5321 3.4859 2.7016 1.0974 3.5108 2.8766 2.8766 2.1712 2.1779 2.1792 2.1712 2.1779 2.1792
C4 2.4845 1.5065 2.5866 3.1270 3.1270 2.7160 3.4825 3.4800 1.0926 1.0947 1.0947 4.1542 3.3969 2.8829 4.1542 3.3969 2.8829
C5 3.5404 2.5189 1.5321 3.1270 2.5186 4.4458 3.7893 2.1410 4.1015 3.5345 2.8378 1.0947 1.0939 1.0943 2.7740 3.4771 2.7614
C6 3.5404 2.5189 1.5321 3.1270 2.5186 4.4458 3.7893 2.1410 4.1015 2.8378 3.5345 2.7740 3.4771 2.7614 1.0947 1.0939 1.0943
H7 1.0860 2.1221 3.4859 2.7160 4.4458 4.4458 1.8566 3.6074 2.3600 3.4786 3.4786 5.3890 4.2852 4.8116 5.3890 4.2852 4.8116
H8 1.0859 2.1179 2.7016 3.4825 3.7893 3.7893 1.8566 2.2702 3.6779 4.1367 4.1367 4.4669 3.6645 4.5277 4.4669 3.6645 4.5277
H9 2.5218 2.1120 1.0974 3.4800 2.1410 2.1410 3.6074 2.2702 4.2605 3.8424 3.8424 2.4557 2.5081 3.0624 2.4557 2.5081 3.0624
H10 2.5930 2.1510 3.5108 1.0926 4.1015 4.1015 2.3600 3.6779 4.2605 1.7709 1.7709 5.1608 4.1899 3.8925 5.1608 4.1899 3.8925
H11 3.2093 2.1596 2.8766 1.0947 3.5345 2.8378 3.4786 4.1367 3.8424 1.7709 1.7629 4.4234 4.0753 3.1486 3.8755 2.9971 2.3270
H12 3.2093 2.1596 2.8766 1.0947 2.8378 3.5345 3.4786 4.1367 3.8424 1.7709 1.7629 3.8755 2.9971 2.3270 4.4234 4.0753 3.1486
H13 4.4099 3.4649 2.1712 4.1542 1.0947 2.7740 5.3890 4.4669 2.4557 5.1608 4.4234 3.8755 1.7751 1.7669 2.5793 3.7825 3.1153
H14 3.4711 2.7352 2.1779 3.3969 1.0939 3.4771 4.2852 3.6645 2.5081 4.1899 4.0753 2.9971 1.7751 1.7739 3.7825 4.3253 3.7663
H15 4.0487 2.8373 2.1792 2.8829 1.0943 2.7614 4.8116 4.5277 3.0624 3.8925 3.1486 2.3270 1.7669 1.7739 3.1153 3.7663 2.5522
H16 4.4099 3.4649 2.1712 4.1542 2.7740 1.0947 5.3890 4.4669 2.4557 5.1608 3.8755 4.4234 2.5793 3.7825 3.1153 1.7751 1.7669
H17 3.4711 2.7352 2.1779 3.3969 3.4771 1.0939 4.2852 3.6645 2.5081 4.1899 2.9971 4.0753 3.7825 4.3253 3.7663 1.7751 1.7739
H18 4.0487 2.8373 2.1792 2.8829 2.7614 1.0943 4.8116 4.5277 3.0624 3.8925 2.3270 3.1486 3.1153 3.7663 2.5522 1.7669 1.7739
Maximum atom distance is 5.3890Å 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 120.772 C1 C2 C4 121.296
C2 C3 C5 111.665 C2 C3 C6 111.665
C3 C2 C4 117.933 C5 C3 C6 110.558
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.464 C2 C1 H8 121.052
C2 C3 H9 106.988 C2 C4 H10 110.695
C2 C4 H11 111.260 C2 C4 H12 111.260
C3 C5 H13 110.381 C3 C5 H14 110.957
C3 C5 H15 111.038 C3 C6 H16 110.381
C3 C6 H17 110.957 C3 C6 H18 111.038
C5 C3 H9 107.875 C6 C3 H9 107.875
H7 C1 H8 117.484 H10 C4 H11 108.110
H10 C4 H12 108.110 H11 C4 H12 107.253
H13 C5 H14 108.400 H13 C5 H15 107.638
H14 C5 H15 108.315 H16 C6 H17 108.400
H16 C6 H18 107.638 H17 C6 H18 108.315

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