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Geometry for C6H14 (Butane, 2,3-dimethyl-) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7811 0.0000   0.0000 -0.0000 0.7811
C2 0.0000 -0.7811 0.0000   -0.0000 0.0000 -0.7811
H3 -1.0550 1.1068 0.0000   -0.4299 0.9635 1.1068
H4 1.0550 -1.1068 0.0000   0.4299 -0.9635 -1.1068
C5 0.6809 1.3650 1.2627   1.4305 -0.1073 1.3650
C6 0.6809 1.3650 -1.2627   -0.8757 -1.1363 1.3650
C7 -0.6809 -1.3650 1.2627   0.8757 1.1363 -1.3650
C8 -0.6809 -1.3650 -1.2627   -1.4305 0.1073 -1.3650
H9 1.7157 1.0016 1.3488   1.9309 -1.0172 1.0016
H10 1.7157 1.0016 -1.3488   -0.5327 -2.1164 1.0016
H11 -1.7157 -1.0016 1.3488   0.5327 2.1164 -1.0016
H12 -1.7157 -1.0016 -1.3488   -1.9309 1.0172 -1.0016
H13 0.7163 2.4615 1.2098   1.3967 -0.1612 2.4615
H14 0.1509 1.0959 2.1835   2.0556 0.7518 1.0959
H15 0.7163 2.4615 -1.2098   -0.8130 -1.1471 2.4615
H16 0.1509 1.0959 -2.1835   -1.9326 -1.0275 1.0959
H17 -0.7163 -2.4615 1.2098   0.8130 1.1471 -2.4615
H18 -0.1509 -1.0959 2.1835   1.9326 1.0275 -1.0959
H19 -0.7163 -2.4615 -1.2098   -1.3967 0.1612 -2.4615
H20 -0.1509 -1.0959 -2.1835   -2.0556 -0.7518 -1.0959
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5621 1.1042 2.1627 1.5488 1.5488 2.5814 2.5814 2.1935 2.1935 2.8180 2.8180 2.1910 2.2113 2.1910 2.2113 3.5342 2.8833 3.5342 2.8833
C2 1.5621 2.1627 1.1042 2.5814 2.5814 1.5488 1.5488 2.8180 2.8180 2.1935 2.1935 3.5342 2.8833 3.5342 2.8833 2.1910 2.2113 2.1910 2.2113
H3 1.1042 2.1627 3.0582 2.1620 2.1620 2.8007 2.8007 3.0834 3.0834 2.5887 2.5887 2.5370 2.4944 2.5370 2.4944 3.7830 3.2307 3.7830 3.2307
H4 2.1627 1.1042 3.0582 2.8007 2.8007 2.1620 2.1620 2.5887 2.5887 3.0834 3.0834 3.7830 3.2307 3.7830 3.2307 2.5370 2.4944 2.5370 2.4944
C5 1.5488 2.5814 2.1620 2.8007 2.5253 3.0508 3.9603 1.1001 2.8325 3.3693 4.2620 1.0983 1.0960 2.7050 3.4971 4.0739 2.7560 4.7652 4.3155
C6 1.5488 2.5814 2.1620 2.8007 2.5253 3.9603 3.0508 2.8325 1.1001 4.2620 3.3693 2.7050 3.4971 1.0983 1.0960 4.7652 4.3155 4.0739 2.7560
C7 2.5814 1.5488 2.8007 2.1620 3.0508 3.9603 2.5253 3.3693 4.2620 1.1001 2.8325 4.0739 2.7560 4.7652 4.3155 1.0983 1.0960 2.7050 3.4971
C8 2.5814 1.5488 2.8007 2.1620 3.9603 3.0508 2.5253 4.2620 3.3693 2.8325 1.1001 4.7652 4.3155 4.0739 2.7560 2.7050 3.4971 1.0983 1.0960
H9 2.1935 2.8180 3.0834 2.5887 1.1001 2.8325 3.3693 4.2620 2.6977 3.9734 4.8026 1.7746 1.7760 3.1108 3.8646 4.2340 2.9293 4.9452 4.5124
H10 2.1935 2.8180 3.0834 2.5887 2.8325 1.1001 4.2620 3.3693 2.6977 4.8026 3.9734 3.1108 3.8646 1.7746 1.7760 4.9452 4.5124 4.2340 2.9293
H11 2.8180 2.1935 2.5887 3.0834 3.3693 4.2620 1.1001 2.8325 3.9734 4.8026 2.6977 4.2340 2.9293 4.9452 4.5124 1.7746 1.7760 3.1108 3.8646
H12 2.8180 2.1935 2.5887 3.0834 4.2620 3.3693 2.8325 1.1001 4.8026 3.9734 2.6977 4.9452 4.5124 4.2340 2.9293 3.1108 3.8646 1.7746 1.7760
H13 2.1910 3.5342 2.5370 3.7830 1.0983 2.7050 4.0739 4.7652 1.7746 3.1108 4.2340 4.9452 1.7699 2.4197 3.7013 5.1272 3.7888 5.6694 4.9922
H14 2.2113 2.8833 2.4944 3.2307 1.0960 3.4971 2.7560 4.3155 1.7760 3.8646 2.9293 4.5124 1.7699 3.7013 4.3670 3.7888 2.2125 4.9922 4.8955
H15 2.1910 3.5342 2.5370 3.7830 2.7050 1.0983 4.7652 4.0739 3.1108 1.7746 4.9452 4.2340 2.4197 3.7013 1.7699 5.6694 4.9922 5.1272 3.7888
H16 2.2113 2.8833 2.4944 3.2307 3.4971 1.0960 4.3155 2.7560 3.8646 1.7760 4.5124 2.9293 3.7013 4.3670 1.7699 4.9922 4.8955 3.7888 2.2125
H17 3.5342 2.1910 3.7830 2.5370 4.0739 4.7652 1.0983 2.7050 4.2340 4.9452 1.7746 3.1108 5.1272 3.7888 5.6694 4.9922 1.7699 2.4197 3.7013
H18 2.8833 2.2113 3.2307 2.4944 2.7560 4.3155 1.0960 3.4971 2.9293 4.5124 1.7760 3.8646 3.7888 2.2125 4.9922 4.8955 1.7699 3.7013 4.3670
H19 3.5342 2.1910 3.7830 2.5370 4.7652 4.0739 2.7050 1.0983 4.9452 4.2340 3.1108 1.7746 5.6694 4.9922 5.1272 3.7888 2.4197 3.7013 1.7699
H20 2.8833 2.2113 3.2307 2.4944 4.3155 2.7560 3.4971 1.0960 4.5124 2.9293 3.8646 1.7760 4.9922 4.8955 3.7888 2.2125 3.7013 4.3670 1.7699
Maximum atom distance is 5.6694Å between atoms H13 and H19.
picture of Butane, 2,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C7 112.149 C1 C2 C8 112.149
C2 C1 C5 112.149 C2 C1 C6 112.149
C5 C1 C6 109.221 C7 C2 C8 109.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.160 C1 C5 H9 110.662
C1 C5 H13 110.569 C1 C5 H14 112.323
C1 C6 H10 110.662 C1 C6 H15 110.569
C1 C6 H16 112.323 C2 C1 H3 107.160
C2 C7 H11 110.662 C2 C7 H17 110.569
C2 C7 H18 112.323 C2 C8 H12 110.662
C2 C8 H19 110.569 C2 C8 H20 112.323
H3 C1 C5 107.987 H3 C1 C6 107.987
H4 C2 C7 107.987 H4 C2 C8 107.987
H9 C5 H13 107.649 H9 C5 H14 107.932
H10 C6 H15 107.649 H10 C6 H16 107.932
H11 C7 H17 107.649 H11 C7 H18 107.932
H12 C8 H19 107.649 H12 C8 H20 107.932
H13 C5 H14 107.523 H15 C6 H16 107.523
H17 C7 H18 107.523 H19 C8 H20 107.523

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