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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

MP2/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7788 0.0000   0.0000 0.0000 0.7788
C2 0.0000 -0.7788 0.0000   -0.0000 -0.0000 -0.7788
H3 -1.0508 1.1071 0.0000   -0.1154 1.0444 1.1071
H4 1.0508 -1.1071 0.0000   0.1154 -1.0444 -1.1071
C5 0.6987 1.3539 1.2615   1.3306 -0.5559 1.3539
C6 0.6987 1.3539 -1.2615   -1.1772 -0.8330 1.3539
C7 -0.6987 -1.3539 1.2615   1.1772 0.8330 -1.3539
C8 -0.6987 -1.3539 -1.2615   -1.3306 0.5559 -1.3539
H9 1.7285 0.9787 1.3161   1.4979 -1.5735 0.9787
H10 1.7285 0.9787 -1.3161   -1.1183 -1.8626 0.9787
H11 -1.7285 -0.9787 1.3161   1.1183 1.8626 -0.9787
H12 -1.7285 -0.9787 -1.3161   -1.4979 1.5735 -0.9787
H13 0.7329 2.4485 1.2053   1.2785 -0.5961 2.4485
H14 0.1742 1.0762 2.1803   2.1862 0.0662 1.0762
H15 0.7329 2.4485 -1.2053   -1.1176 -0.8608 2.4485
H16 0.1742 1.0762 -2.1803   -2.1480 -0.4126 1.0762
H17 -0.7329 -2.4485 1.2053   1.1176 0.8608 -2.4485
H18 -0.1742 -1.0762 2.1803   2.1480 0.4126 -1.0762
H19 -0.7329 -2.4485 -1.2053   -1.2785 0.5961 -2.4485
H20 -0.1742 -1.0762 -2.1803   -2.1862 -0.0662 -1.0762
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 1.5577 1.1008 2.1589 1.5525 1.5525 2.5745 2.5745 2.1817 2.1817 2.7944 2.7944 2.1858 2.2074 2.1858 2.2074 3.5221 2.8680 3.5221 2.8680
C2 1.5577 2.1589 1.1008 2.5745 2.5745 1.5525 1.5525 2.7944 2.7944 2.1817 2.1817 3.5221 2.8680 3.5221 2.8680 2.1858 2.2074 2.1858 2.2074
H3 1.1008 2.1589 3.0527 2.1709 2.1709 2.7878 2.7878 3.0778 3.0778 2.5577 2.5577 2.5364 2.5011 2.5364 2.5011 3.7677 3.2076 3.7677 3.2076
H4 2.1589 1.1008 3.0527 2.7878 2.7878 2.1709 2.1709 2.5577 2.5577 3.0778 3.0778 3.7677 3.2076 3.7677 3.2076 2.5364 2.5011 2.5364 2.5011
C5 1.5525 2.5745 2.1709 2.7878 2.5231 3.0471 3.9561 1.0974 2.8010 3.3668 4.2399 1.0965 1.0937 2.6990 3.4926 4.0633 2.7407 4.7532 4.3028
C6 1.5525 2.5745 2.1709 2.7878 2.5231 3.9561 3.0471 2.8010 1.0974 4.2399 3.3668 2.6990 3.4926 1.0965 1.0937 4.7532 4.3028 4.0633 2.7407
C7 2.5745 1.5525 2.7878 2.1709 3.0471 3.9561 2.5231 3.3668 4.2399 1.0974 2.8010 4.0633 2.7407 4.7532 4.3028 1.0965 1.0937 2.6990 3.4926
C8 2.5745 1.5525 2.7878 2.1709 3.9561 3.0471 2.5231 4.2399 3.3668 2.8010 1.0974 4.7532 4.3028 4.0633 2.7407 2.6990 3.4926 1.0965 1.0937
H9 2.1817 2.7944 3.0778 2.5577 1.0974 2.8010 3.3668 4.2399 2.6321 3.9728 4.7656 1.7787 1.7811 3.0836 3.8275 4.2209 2.9309 4.9154 4.4797
H10 2.1817 2.7944 3.0778 2.5577 2.8010 1.0974 4.2399 3.3668 2.6321 4.7656 3.9728 3.0836 3.8275 1.7787 1.7811 4.9154 4.4797 4.2209 2.9309
H11 2.7944 2.1817 2.5577 3.0778 3.3668 4.2399 1.0974 2.8010 3.9728 4.7656 2.6321 4.2209 2.9309 4.9154 4.4797 1.7787 1.7811 3.0836 3.8275
H12 2.7944 2.1817 2.5577 3.0778 4.2399 3.3668 2.8010 1.0974 4.7656 3.9728 2.6321 4.9154 4.4797 4.2209 2.9309 3.0836 3.8275 1.7787 1.7811
H13 2.1858 3.5221 2.5364 3.7677 1.0965 2.6990 4.0633 4.7532 1.7787 3.0836 4.2209 4.9154 1.7736 2.4106 3.6956 5.1116 3.7679 5.6515 4.9708
H14 2.2074 2.8680 2.5011 3.2076 1.0937 3.4926 2.7407 4.3028 1.7811 3.8275 2.9309 4.4797 1.7736 3.6956 4.3606 3.7679 2.1805 4.9708 4.8754
H15 2.1858 3.5221 2.5364 3.7677 2.6990 1.0965 4.7532 4.0633 3.0836 1.7787 4.9154 4.2209 2.4106 3.6956 1.7736 5.6515 4.9708 5.1116 3.7679
H16 2.2074 2.8680 2.5011 3.2076 3.4926 1.0937 4.3028 2.7407 3.8275 1.7811 4.4797 2.9309 3.6956 4.3606 1.7736 4.9708 4.8754 3.7679 2.1805
H17 3.5221 2.1858 3.7677 2.5364 4.0633 4.7532 1.0965 2.6990 4.2209 4.9154 1.7787 3.0836 5.1116 3.7679 5.6515 4.9708 1.7736 2.4106 3.6956
H18 2.8680 2.2074 3.2076 2.5011 2.7407 4.3028 1.0937 3.4926 2.9309 4.4797 1.7811 3.8275 3.7679 2.1805 4.9708 4.8754 1.7736 3.6956 4.3606
H19 3.5221 2.1858 3.7677 2.5364 4.7532 4.0633 2.6990 1.0965 4.9154 4.2209 3.0836 1.7787 5.6515 4.9708 5.1116 3.7679 2.4106 3.6956 1.7736
H20 2.8680 2.2074 3.2076 2.5011 4.3028 2.7407 3.4926 1.0937 4.4797 2.9309 3.8275 1.7811 4.9708 4.8754 3.7679 2.1805 3.6956 4.3606 1.7736
Maximum atom distance is 5.6515Å 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 111.741 C1 C2 C8 111.741
C2 C1 C5 111.741 C2 C1 C6 111.741
C5 C1 C6 108.696 C7 C2 C8 108.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.348 C1 C5 H9 109.637
C1 C5 H13 110.006 C1 C5 H14 111.885
C1 C6 H10 109.637 C1 C6 H15 110.006
C1 C6 H16 111.885 C2 C1 H3 107.348
C2 C7 H11 109.637 C2 C7 H17 110.006
C2 C7 H18 111.885 C2 C8 H12 109.637
C2 C8 H19 110.006 C2 C8 H20 111.885
H3 C1 C5 108.609 H3 C1 C6 108.609
H4 C2 C7 108.609 H4 C2 C8 108.609
H9 C5 H13 108.333 H9 C5 H14 108.749
H10 C6 H15 108.333 H10 C6 H16 108.749
H11 C7 H17 108.333 H11 C7 H18 108.749
H12 C8 H19 108.333 H12 C8 H20 108.749
H13 C5 H14 108.147 H15 C6 H16 108.147
H17 C7 H18 108.147 H19 C8 H20 108.147

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