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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/CEP-121G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7810 0.0000   -0.0000 0.0000 0.7810
C2 0.0000 -0.7810 0.0000   0.0000 -0.0000 -0.7810
H3 -1.0543 1.1087 0.0000   -0.4301 0.9626 1.1087
H4 1.0543 -1.1087 0.0000   0.4301 -0.9626 -1.1087
C5 0.6787 1.3695 1.2622   1.4293 -0.1047 1.3695
C6 0.6787 1.3695 -1.2622   -0.8755 -1.1346 1.3695
C7 -0.6787 -1.3695 1.2622   0.8755 1.1346 -1.3695
C8 -0.6787 -1.3695 -1.2622   -1.4293 0.1047 -1.3695
H9 1.7163 1.0144 1.3525   1.9350 -1.0152 1.0144
H10 1.7163 1.0144 -1.3525   -0.5346 -2.1188 1.0144
H11 -1.7163 -1.0144 1.3525   0.5346 2.1188 -1.0144
H12 -1.7163 -1.0144 -1.3525   -1.9350 1.0152 -1.0144
H13 0.7098 2.4661 1.2090   1.3934 -0.1548 2.4661
H14 0.1527 1.1023 2.1860   2.0581 0.7524 1.1023
H15 0.7098 2.4661 -1.2090   -0.8143 -1.1413 2.4661
H16 0.1527 1.1023 -2.1860   -1.9335 -1.0312 1.1023
H17 -0.7098 -2.4661 1.2090   0.8143 1.1413 -2.4661
H18 -0.1527 -1.1023 2.1860   1.9335 1.0312 -1.1023
H19 -0.7098 -2.4661 -1.2090   -1.3934 0.1548 -2.4661
H20 -0.1527 -1.1023 -2.1860   -2.0581 -0.7524 -1.1023
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 1.5620 1.1041 2.1640 1.5493 1.5493 2.5843 2.5843 2.1976 2.1976 2.8282 2.8282 2.1921 2.2147 2.1921 2.2147 3.5369 2.8894 3.5369 2.8894
C2 1.5620 2.1640 1.1041 2.5843 2.5843 1.5493 1.5493 2.8282 2.8282 2.1976 2.1976 3.5369 2.8894 3.5369 2.8894 2.1921 2.2147 2.1921 2.2147
H3 1.1041 2.1640 3.0600 2.1598 2.1598 2.8064 2.8064 3.0846 3.0846 2.6029 2.6029 2.5331 2.4971 2.5331 2.4971 3.7895 3.2373 3.7895 3.2373
H4 2.1640 1.1041 3.0600 2.8064 2.8064 2.1598 2.1598 2.6029 2.6029 3.0846 3.0846 3.7895 3.2373 3.7895 3.2373 2.5331 2.4971 2.5331 2.4971
C5 1.5493 2.5843 2.1598 2.8064 2.5245 3.0569 3.9646 1.1004 2.8354 3.3805 4.2727 1.0984 1.0961 2.7038 3.4983 4.0796 2.7667 4.7694 4.3233
C6 1.5493 2.5843 2.1598 2.8064 2.5245 3.9646 3.0569 2.8354 1.1004 4.2727 3.3805 2.7038 3.4983 1.0984 1.0961 4.7694 4.3233 4.0796 2.7667
C7 2.5843 1.5493 2.8064 2.1598 3.0569 3.9646 2.5245 3.3805 4.2727 1.1004 2.8354 4.0796 2.7667 4.7694 4.3233 1.0984 1.0961 2.7038 3.4983
C8 2.5843 1.5493 2.8064 2.1598 3.9646 3.0569 2.5245 4.2727 3.3805 2.8354 1.1004 4.7694 4.3233 4.0796 2.7667 2.7038 3.4983 1.0984 1.0961
H9 2.1976 2.8282 3.0846 2.6029 1.1004 2.8354 3.3805 4.2727 2.7050 3.9874 4.8183 1.7723 1.7741 3.1116 3.8696 4.2451 2.9442 4.9560 4.5271
H10 2.1976 2.8282 3.0846 2.6029 2.8354 1.1004 4.2727 3.3805 2.7050 4.8183 3.9874 3.1116 3.8696 1.7723 1.7741 4.9560 4.5271 4.2451 2.9442
H11 2.8282 2.1976 2.6029 3.0846 3.3805 4.2727 1.1004 2.8354 3.9874 4.8183 2.7050 4.2451 2.9442 4.9560 4.5271 1.7723 1.7741 3.1116 3.8696
H12 2.8282 2.1976 2.6029 3.0846 4.2727 3.3805 2.8354 1.1004 4.8183 3.9874 2.7050 4.9560 4.5271 4.2451 2.9442 3.1116 3.8696 1.7723 1.7741
H13 2.1921 3.5369 2.5331 3.7895 1.0984 2.7038 4.0796 4.7694 1.7723 3.1116 4.2451 4.9560 1.7677 2.4181 3.7009 5.1325 3.7990 5.6736 5.0004
H14 2.2147 2.8894 2.4971 3.2373 1.0961 3.4983 2.7667 4.3233 1.7741 3.8696 2.9442 4.5271 1.7677 3.7009 4.3720 3.7990 2.2257 5.0004 4.9059
H15 2.1921 3.5369 2.5331 3.7895 2.7038 1.0984 4.7694 4.0796 3.1116 1.7723 4.9560 4.2451 2.4181 3.7009 1.7677 5.6736 5.0004 5.1325 3.7990
H16 2.2147 2.8894 2.4971 3.2373 3.4983 1.0961 4.3233 2.7667 3.8696 1.7741 4.5271 2.9442 3.7009 4.3720 1.7677 5.0004 4.9059 3.7990 2.2257
H17 3.5369 2.1921 3.7895 2.5331 4.0796 4.7694 1.0984 2.7038 4.2451 4.9560 1.7723 3.1116 5.1325 3.7990 5.6736 5.0004 1.7677 2.4181 3.7009
H18 2.8894 2.2147 3.2373 2.4971 2.7667 4.3233 1.0961 3.4983 2.9442 4.5271 1.7741 3.8696 3.7990 2.2257 5.0004 4.9059 1.7677 3.7009 4.3720
H19 3.5369 2.1921 3.7895 2.5331 4.7694 4.0796 2.7038 1.0984 4.9560 4.2451 3.1116 1.7723 5.6736 5.0004 5.1325 3.7990 2.4181 3.7009 1.7677
H20 2.8894 2.2147 3.2373 2.4971 4.3233 2.7667 3.4983 1.0961 4.5271 2.9442 3.8696 1.7741 5.0004 4.9059 3.7990 2.2257 3.7009 4.3720 1.7677
Maximum atom distance is 5.6736Å 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 112.323 C1 C2 C8 112.323
C2 C1 C5 112.323 C2 C1 C6 112.323
C5 C1 C6 109.122 C7 C2 C8 109.122
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.266 C1 C5 H9 110.938
C1 C5 H13 110.620 C1 C5 H14 112.567
C1 C6 H10 110.938 C1 C6 H15 110.620
C1 C6 H16 112.567 C2 C1 H3 107.266
C2 C7 H11 110.938 C2 C7 H17 110.620
C2 C7 H18 112.567 C2 C8 H12 110.938
C2 C8 H19 110.620 C2 C8 H20 112.567
H3 C1 C5 107.796 H3 C1 C6 107.796
H4 C2 C7 107.796 H4 C2 C8 107.796
H9 C5 H13 107.427 H9 C5 H14 107.746
H10 C6 H15 107.427 H10 C6 H16 107.746
H11 C7 H17 107.427 H11 C7 H18 107.746
H12 C8 H19 107.427 H12 C8 H20 107.746
H13 C5 H14 107.323 H15 C6 H16 107.323
H17 C7 H18 107.323 H19 C8 H20 107.323

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