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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

PBEPBEultrafine/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7696 -1.0782 0.0000   -1.1759 -1.7063 0.0000
C2 -0.4871 -0.6693 0.0000   -0.6956 -0.4488 0.0000
C3 -0.1324 0.8200 0.0000   0.8112 -0.1782 0.0000
C4 0.6647 -1.6614 0.0000   -1.6214 0.7569 0.0000
C5 0.6647 1.2108 1.2724   1.2462 0.5956 1.2724
C6 0.6647 1.2108 -1.2724   1.2462 0.5956 -1.2724
H7 -2.0349 -2.1407 0.0000   -2.2516 -1.9115 0.0000
H8 -2.5981 -0.3618 0.0000   -0.5071 -2.5736 0.0000
H9 -1.0847 1.3861 0.0000   1.3230 -1.1608 0.0000
H10 0.2862 -2.6973 0.0000   -2.6770 0.4372 0.0000
H11 1.3045 -1.5251 -0.8918   -1.4494 1.3881 -0.8918
H12 1.3045 -1.5251 0.8918   -1.4494 1.3881 0.8918
H13 0.8488 2.3004 1.2854   2.3444 0.7183 1.2854
H14 0.1047 0.9352 2.1831   0.9396 0.0521 2.1831
H15 1.6431 0.6983 1.2894   0.7895 1.6013 1.2894
H16 0.8488 2.3004 -1.2854   2.3444 0.7183 -1.2854
H17 0.1047 0.9352 -2.1831   0.9396 0.0521 -2.1831
H18 1.6431 0.6983 -1.2894   0.7895 1.6013 -1.2894
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3461 2.5067 2.5031 3.5755 3.5755 1.0951 1.0953 2.5577 2.6169 3.2319 3.2319 4.4635 3.5118 4.0578 4.4635 3.5118 4.0578
C2 1.3461 1.5309 1.5202 2.5456 2.5456 2.1356 2.1332 2.1405 2.1705 2.1767 2.1767 3.5008 2.7732 2.8409 3.5008 2.7732 2.8409
C3 2.5067 1.5309 2.6062 1.5514 1.5514 3.5193 2.7342 1.1079 3.5421 2.8912 2.8912 2.1924 2.1989 2.1977 2.1924 2.1989 2.1977
C4 2.5031 1.5202 2.6062 3.1414 3.1414 2.7418 3.5120 3.5139 1.1029 1.1061 1.1061 4.1691 3.4383 2.8615 4.1691 3.4383 2.8615
C5 3.5755 2.5456 1.5514 3.1414 2.5448 4.4877 3.8389 2.1702 4.1274 3.5466 2.8353 1.1051 1.1040 1.1047 2.7863 3.5113 2.7898
C6 3.5755 2.5456 1.5514 3.1414 2.5448 4.4877 3.8389 2.1702 4.1274 2.8353 3.5466 2.7863 3.5113 2.7898 1.1051 1.1040 1.1047
H7 1.0951 2.1356 3.5193 2.7418 4.4877 4.4877 1.8659 3.6526 2.3870 3.5109 3.5109 5.4490 4.3365 4.8219 5.4490 4.3365 4.8219
H8 1.0953 2.1332 2.7342 3.5120 3.8389 3.8389 1.8659 2.3120 3.7113 4.1688 4.1688 4.5409 3.7085 4.5579 4.5409 3.7085 4.5579
H9 2.5577 2.1405 1.1079 3.5139 2.1702 2.1702 3.6526 2.3120 4.3074 3.8702 3.8702 2.4953 2.5266 3.0946 2.4953 2.5266 3.0946
H10 2.6169 2.1705 3.5421 1.1029 4.1274 4.1274 2.3870 3.7113 4.3074 1.7906 1.7906 5.1909 4.2419 3.8774 5.1909 4.2419 3.8774
H11 3.2319 2.1767 2.8912 1.1061 3.5466 2.8353 3.5109 4.1688 3.8702 1.7906 1.7837 4.4252 4.1167 3.1331 3.8726 3.0265 2.2839
H12 3.2319 2.1767 2.8912 1.1061 2.8353 3.5466 3.5109 4.1688 3.8702 1.7906 1.7837 3.8726 3.0265 2.2839 4.4252 4.1167 3.1331
H13 4.4635 3.5008 2.1924 4.1691 1.1051 2.7863 5.4490 4.5409 2.4953 5.1909 4.4252 3.8726 1.7953 1.7882 2.5708 3.8010 3.1349
H14 3.5118 2.7732 2.1989 3.4383 1.1040 3.5113 4.3365 3.7085 2.5266 4.2419 4.1167 3.0265 1.7953 1.7948 3.8010 4.3661 3.8054
H15 4.0578 2.8409 2.1977 2.8615 1.1047 2.7898 4.8219 4.5579 3.0946 3.8774 3.1331 2.2839 1.7882 1.7948 3.1349 3.8054 2.5789
H16 4.4635 3.5008 2.1924 4.1691 2.7863 1.1051 5.4490 4.5409 2.4953 5.1909 3.8726 4.4252 2.5708 3.8010 3.1349 1.7953 1.7882
H17 3.5118 2.7732 2.1989 3.4383 3.5113 1.1040 4.3365 3.7085 2.5266 4.2419 3.0265 4.1167 3.8010 4.3661 3.8054 1.7953 1.7948
H18 4.0578 2.8409 2.1977 2.8615 2.7898 1.1047 4.8219 4.5579 3.0946 3.8774 2.2839 3.1331 3.1349 3.8054 2.5789 1.7882 1.7948
Maximum atom distance is 5.4490Å 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 121.085 C1 C2 C4 121.574
C2 C3 C5 111.353 C2 C3 C6 111.353
C3 C2 C4 117.341 C5 C3 C6 110.196
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 121.707 C2 C1 H8 121.461
C2 C3 H9 107.333 C2 C4 H10 110.674
C2 C4 H11 110.970 C2 C4 H12 110.970
C3 C5 H13 110.098 C3 C5 H14 110.677
C3 C5 H15 110.539 C3 C6 H16 110.098
C3 C6 H17 110.677 C3 C6 H18 110.539
C5 C3 H9 108.231 C6 C3 H9 108.231
H7 C1 H8 116.831 H10 C4 H11 108.315
H10 C4 H12 108.315 H11 C4 H12 107.477
H13 C5 H14 108.715 H13 C5 H15 108.038
H14 C5 H15 108.705 H16 C6 H17 108.715
H16 C6 H18 108.038 H17 C6 H18 108.705

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