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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=FULL/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7786 0.0000   0.0000 0.0000 0.7786
C2 0.0000 -0.7786 0.0000   0.0000 0.0000 -0.7786
H3 -1.0506 1.1068 0.0000   0.4320 -0.9577 1.1068
H4 1.0506 -1.1068 0.0000   -0.4320 0.9577 -1.1068
C5 0.6986 1.3535 1.2612   0.8624 1.1554 1.3535
C6 0.6986 1.3535 -1.2612   -1.4369 0.1182 1.3535
C7 -0.6986 -1.3535 1.2612   1.4369 -0.1182 -1.3535
C8 -0.6986 -1.3535 -1.2612   -0.8624 -1.1554 -1.3535
H9 1.7283 0.9783 1.3156   0.4886 2.1164 0.9783
H10 1.7283 0.9783 -1.3156   -1.9099 1.0345 0.9783
H11 -1.7283 -0.9783 1.3156   1.9099 -1.0345 -0.9783
H12 -1.7283 -0.9783 -1.3156   -0.4886 -2.1164 -0.9783
H13 0.7329 2.4479 1.2052   0.7973 1.1636 2.4479
H14 0.1744 1.0758 2.1800   1.9154 1.0554 1.0758
H15 0.7329 2.4479 -1.2052   -1.4000 0.1725 2.4479
H16 0.1744 1.0758 -2.1800   -2.0589 -0.7373 1.0758
H17 -0.7329 -2.4479 1.2052   1.4000 -0.1725 -2.4479
H18 -0.1744 -1.0758 2.1800   2.0589 0.7373 -1.0758
H19 -0.7329 -2.4479 -1.2052   -0.7973 -1.1636 -2.4479
H20 -0.1744 -1.0758 -2.1800   -1.9154 -1.0554 -1.0758
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 1.5572 1.1007 2.1584 1.5522 1.5522 2.5738 2.5738 2.1813 2.1813 2.7937 2.7937 2.1854 2.2070 2.1854 2.2070 3.5213 2.8673 3.5213 2.8673
C2 1.5572 2.1584 1.1007 2.5738 2.5738 1.5522 1.5522 2.7937 2.7937 2.1813 2.1813 3.5213 2.8673 3.5213 2.8673 2.1854 2.2070 2.1854 2.2070
H3 1.1007 2.1584 3.0521 2.1705 2.1705 2.7870 2.7870 3.0773 3.0773 2.5569 2.5569 2.5361 2.5008 2.5361 2.5008 3.7668 3.2068 3.7668 3.2068
H4 2.1584 1.1007 3.0521 2.7870 2.7870 2.1705 2.1705 2.5569 2.5569 3.0773 3.0773 3.7668 3.2068 3.7668 3.2068 2.5361 2.5008 2.5361 2.5008
C5 1.5522 2.5738 2.1705 2.7870 2.5224 3.0462 3.9550 1.0973 2.8002 3.3660 4.2388 1.0964 1.0936 2.6985 3.4919 4.0623 2.7400 4.7521 4.3018
C6 1.5522 2.5738 2.1705 2.7870 2.5224 3.9550 3.0462 2.8002 1.0973 4.2388 3.3660 2.6985 3.4919 1.0964 1.0936 4.7521 4.3018 4.0623 2.7400
C7 2.5738 1.5522 2.7870 2.1705 3.0462 3.9550 2.5224 3.3660 4.2388 1.0973 2.8002 4.0623 2.7400 4.7521 4.3018 1.0964 1.0936 2.6985 3.4919
C8 2.5738 1.5522 2.7870 2.1705 3.9550 3.0462 2.5224 4.2388 3.3660 2.8002 1.0973 4.7521 4.3018 4.0623 2.7400 2.6985 3.4919 1.0964 1.0936
H9 2.1813 2.7937 3.0773 2.5569 1.0973 2.8002 3.3660 4.2388 2.6313 3.9720 4.7645 1.7784 1.7808 3.0830 3.8266 4.2200 2.9304 4.9144 4.4787
H10 2.1813 2.7937 3.0773 2.5569 2.8002 1.0973 4.2388 3.3660 2.6313 4.7645 3.9720 3.0830 3.8266 1.7784 1.7808 4.9144 4.4787 4.2200 2.9304
H11 2.7937 2.1813 2.5569 3.0773 3.3660 4.2388 1.0973 2.8002 3.9720 4.7645 2.6313 4.2200 2.9304 4.9144 4.4787 1.7784 1.7808 3.0830 3.8266
H12 2.7937 2.1813 2.5569 3.0773 4.2388 3.3660 2.8002 1.0973 4.7645 3.9720 2.6313 4.9144 4.4787 4.2200 2.9304 3.0830 3.8266 1.7784 1.7808
H13 2.1854 3.5213 2.5361 3.7668 1.0964 2.6985 4.0623 4.7521 1.7784 3.0830 4.2200 4.9144 1.7733 2.4104 3.6951 5.1104 3.7669 5.6504 4.9698
H14 2.2070 2.8673 2.5008 3.2068 1.0936 3.4919 2.7400 4.3018 1.7808 3.8266 2.9304 4.4787 1.7733 3.6951 4.3599 3.7669 2.1797 4.9698 4.8744
H15 2.1854 3.5213 2.5361 3.7668 2.6985 1.0964 4.7521 4.0623 3.0830 1.7784 4.9144 4.2200 2.4104 3.6951 1.7733 5.6504 4.9698 5.1104 3.7669
H16 2.2070 2.8673 2.5008 3.2068 3.4919 1.0936 4.3018 2.7400 3.8266 1.7808 4.4787 2.9304 3.6951 4.3599 1.7733 4.9698 4.8744 3.7669 2.1797
H17 3.5213 2.1854 3.7668 2.5361 4.0623 4.7521 1.0964 2.6985 4.2200 4.9144 1.7784 3.0830 5.1104 3.7669 5.6504 4.9698 1.7733 2.4104 3.6951
H18 2.8673 2.2070 3.2068 2.5008 2.7400 4.3018 1.0936 3.4919 2.9304 4.4787 1.7808 3.8266 3.7669 2.1797 4.9698 4.8744 1.7733 3.6951 4.3599
H19 3.5213 2.1854 3.7668 2.5361 4.7521 4.0623 2.6985 1.0964 4.9144 4.2200 3.0830 1.7784 5.6504 4.9698 5.1104 3.7669 2.4104 3.6951 1.7733
H20 2.8673 2.2070 3.2068 2.5008 4.3018 2.7400 3.4919 1.0936 4.4787 2.9304 3.8266 1.7808 4.9698 4.8744 3.7669 2.1797 3.6951 4.3599 1.7733
Maximum atom distance is 5.6504Å 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 111.738 C1 C2 C8 111.738
C2 C1 C5 111.738 C2 C1 C6 111.738
C5 C1 C6 108.693 C7 C2 C8 108.693
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.349 C1 C5 H9 109.637
C1 C5 H13 110.015 C1 C5 H14 111.893
C1 C6 H10 109.637 C1 C6 H15 110.015
C1 C6 H16 111.893 C2 C1 H3 107.349
C2 C7 H11 109.637 C2 C7 H17 110.015
C2 C7 H18 111.893 C2 C8 H12 109.637
C2 C8 H19 110.015 C2 C8 H20 111.893
H3 C1 C5 108.613 H3 C1 C6 108.613
H4 C2 C7 108.613 H4 C2 C8 108.613
H9 C5 H13 108.327 H9 C5 H14 108.744
H10 C6 H15 108.327 H10 C6 H16 108.744
H11 C7 H17 108.327 H11 C7 H18 108.744
H12 C8 H19 108.327 H12 C8 H20 108.744
H13 C5 H14 108.141 H15 C6 H16 108.141
H17 C7 H18 108.141 H19 C8 H20 108.141

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