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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

B1B95/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2439 0.7337 0.0000   0.0279 -0.2423 0.7337
C2 0.2439 -0.7337 0.0000   -0.0279 0.2423 -0.7337
H3 -1.3433 0.7168 0.0000   0.1535 -1.3345 0.7168
H4 1.3433 -0.7168 0.0000   -0.1535 1.3345 -0.7168
C5 0.2439 1.4853 1.2498   1.2138 0.3851 1.4853
C6 0.2439 1.4853 -1.2498   -1.2695 0.0995 1.4853
C7 -0.2439 -1.4853 1.2498   1.2695 -0.0995 -1.4853
C8 -0.2439 -1.4853 -1.2498   -1.2138 -0.3851 -1.4853
H9 1.3380 1.4408 1.3053   1.1439 1.4783 1.4408
H10 1.3380 1.4408 -1.3053   -1.4496 1.1800 1.4408
H11 -1.3380 -1.4408 1.3053   1.4496 -1.1800 -1.4408
H12 -1.3380 -1.4408 -1.3053   -1.1439 -1.4783 -1.4408
H13 -0.0521 2.5383 1.1994   1.1975 0.0853 2.5383
H14 -0.1692 1.0613 2.1683   2.1734 0.0796 1.0613
H15 -0.0521 2.5383 -1.1994   -1.1856 -0.1888 2.5383
H16 -0.1692 1.0613 -2.1683   -2.1347 -0.4159 1.0613
H17 0.0521 -2.5383 1.1994   1.1856 0.1888 -2.5383
H18 0.1692 -1.0613 2.1683   2.1347 0.4159 -1.0613
H19 0.0521 -2.5383 -1.1994   -1.1975 -0.0853 -2.5383
H20 0.1692 -1.0613 -2.1683   -2.1734 -0.0796 -1.0613
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 1.5464 1.0995 2.1501 1.5378 1.5378 2.5468 2.5468 2.1693 2.1693 2.7621 2.7621 2.1752 2.1942 2.1752 2.1942 3.4974 2.8450 3.4974 2.8450
C2 1.5464 2.1501 1.0995 2.5468 2.5468 1.5378 1.5378 2.7621 2.7621 2.1693 2.1693 3.4974 2.8450 3.4974 2.8450 2.1752 2.1942 2.1752 2.1942
H3 1.0995 2.1501 3.0452 2.1615 2.1615 2.7604 2.7604 3.0687 3.0687 2.5217 2.5217 2.5345 2.4897 2.5345 2.4897 3.7391 3.1860 3.7391 3.1860
H4 2.1501 1.0995 3.0452 2.7604 2.7604 2.1615 2.1615 2.5217 2.5217 3.0687 3.0687 3.7391 3.1860 3.7391 3.1860 2.5345 2.4897 2.5345 2.4897
C5 1.5378 2.5468 2.1615 2.7604 2.4996 3.0105 3.9129 1.0964 2.7799 3.3268 4.1944 1.0949 1.0927 2.6823 3.4690 4.0285 2.7083 4.7143 4.2631
C6 1.5378 2.5468 2.1615 2.7604 2.4996 3.9129 3.0105 2.7799 1.0964 4.1944 3.3268 2.6823 3.4690 1.0949 1.0927 4.7143 4.2631 4.0285 2.7083
C7 2.5468 1.5378 2.7604 2.1615 3.0105 3.9129 2.4996 3.3268 4.1944 1.0964 2.7799 4.0285 2.7083 4.7143 4.2631 1.0949 1.0927 2.6823 3.4690
C8 2.5468 1.5378 2.7604 2.1615 3.9129 3.0105 2.4996 4.1944 3.3268 2.7799 1.0964 4.7143 4.2631 4.0285 2.7083 2.6823 3.4690 1.0949 1.0927
H9 2.1693 2.7621 3.0687 2.5217 1.0964 2.7799 3.3268 4.1944 2.6106 3.9324 4.7201 1.7743 1.7777 3.0676 3.8054 4.1830 2.8933 4.8744 4.4376
H10 2.1693 2.7621 3.0687 2.5217 2.7799 1.0964 4.1944 3.3268 2.6106 4.7201 3.9324 3.0676 3.8054 1.7743 1.7777 4.8744 4.4376 4.1830 2.8933
H11 2.7621 2.1693 2.5217 3.0687 3.3268 4.1944 1.0964 2.7799 3.9324 4.7201 2.6106 4.1830 2.8933 4.8744 4.4376 1.7743 1.7777 3.0676 3.8054
H12 2.7621 2.1693 2.5217 3.0687 4.1944 3.3268 2.7799 1.0964 4.7201 3.9324 2.6106 4.8744 4.4376 4.1830 2.8933 3.0676 3.8054 1.7743 1.7777
H13 2.1752 3.4974 2.5345 3.7391 1.0949 2.6823 4.0285 4.7143 1.7743 3.0676 4.1830 4.8744 1.7703 2.3987 3.6791 5.0776 3.7343 5.6157 4.9343
H14 2.1942 2.8450 2.4897 3.1860 1.0927 3.4690 2.7083 4.2631 1.7777 3.8054 2.8933 4.4376 1.7703 3.6791 4.3366 3.7343 2.1495 4.9343 4.8400
H15 2.1752 3.4974 2.5345 3.7391 2.6823 1.0949 4.7143 4.0285 3.0676 1.7743 4.8744 4.1830 2.3987 3.6791 1.7703 5.6157 4.9343 5.0776 3.7343
H16 2.1942 2.8450 2.4897 3.1860 3.4690 1.0927 4.2631 2.7083 3.8054 1.7777 4.4376 2.8933 3.6791 4.3366 1.7703 4.9343 4.8400 3.7343 2.1495
H17 3.4974 2.1752 3.7391 2.5345 4.0285 4.7143 1.0949 2.6823 4.1830 4.8744 1.7743 3.0676 5.0776 3.7343 5.6157 4.9343 1.7703 2.3987 3.6791
H18 2.8450 2.1942 3.1860 2.4897 2.7083 4.2631 1.0927 3.4690 2.8933 4.4376 1.7777 3.8054 3.7343 2.1495 4.9343 4.8400 1.7703 3.6791 4.3366
H19 3.4974 2.1752 3.7391 2.5345 4.7143 4.0285 2.6823 1.0949 4.8744 4.1830 3.0676 1.7743 5.6157 4.9343 5.0776 3.7343 2.3987 3.6791 1.7703
H20 2.8450 2.1942 3.1860 2.4897 4.2631 2.7083 3.4690 1.0927 4.4376 2.8933 3.8054 1.7777 4.9343 4.8400 3.7343 2.1495 3.6791 4.3366 1.7703
Maximum atom distance is 5.6157Å 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 111.331 C1 C2 C8 111.331
C2 C1 C5 111.331 C2 C1 C6 111.331
C5 C1 C6 108.723 C7 C2 C8 108.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.506 C1 C5 H9 109.743
C1 C5 H13 110.294 C1 C5 H14 111.933
C1 C6 H10 109.743 C1 C6 H15 110.294
C1 C6 H16 111.933 C2 C1 H3 107.506
C2 C7 H11 109.743 C2 C7 H17 110.294
C2 C7 H18 111.933 C2 C8 H12 109.743
C2 C8 H19 110.294 C2 C8 H20 111.933
H3 C1 C5 108.946 H3 C1 C6 108.946
H4 C2 C7 108.946 H4 C2 C8 108.946
H9 C5 H13 108.133 H9 C5 H14 108.597
H10 C6 H15 108.133 H10 C6 H16 108.597
H11 C7 H17 108.133 H11 C7 H18 108.597
H12 C8 H19 108.133 H12 C8 H20 108.597
H13 C5 H14 108.040 H15 C6 H16 108.040
H17 C7 H18 108.040 H19 C8 H20 108.040

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