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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/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2309 0.7354 0.0000   -0.0263 0.2294 0.7354
C2 0.2309 -0.7354 0.0000   0.0263 -0.2294 -0.7354
H3 -1.3370 0.7258 0.0000   -0.1523 1.3283 0.7258
H4 1.3370 -0.7258 0.0000   0.1523 -1.3283 -0.7258
C5 0.2309 1.4869 1.2459   1.2641 -0.0874 1.4869
C6 0.2309 1.4869 -1.2459   -1.2115 -0.3713 1.4869
C7 -0.2309 -1.4869 1.2459   1.2115 0.3713 -1.4869
C8 -0.2309 -1.4869 -1.2459   -1.2641 0.0874 -1.4869
H9 1.3288 1.4586 1.3362   1.4789 -1.1679 1.4586
H10 1.3288 1.4586 -1.3362   -1.1762 -1.4723 1.4586
H11 -1.3288 -1.4586 1.3362   1.1762 1.4723 -1.4586
H12 -1.3288 -1.4586 -1.3362   -1.4789 1.1679 -1.4586
H13 -0.0672 2.5440 1.1951   1.1797 0.2029 2.5440
H14 -0.1923 1.0729 2.1700   2.1340 0.4382 1.0729
H15 -0.0672 2.5440 -1.1951   -1.1950 -0.0694 2.5440
H16 -0.1923 1.0729 -2.1700   -2.1778 -0.0561 1.0729
H17 0.0672 -2.5440 1.1951   1.1950 0.0694 -2.5440
H18 0.1923 -1.0729 2.1700   2.1778 0.0561 -1.0729
H19 0.0672 -2.5440 -1.1951   -1.1797 -0.2029 -2.5440
H20 0.1923 -1.0729 -2.1700   -2.1340 -0.4382 -1.0729
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 1.5415 1.1062 2.1432 1.5265 1.5265 2.5477 2.5477 2.1774 2.1774 2.7936 2.7936 2.1739 2.1965 2.1739 2.1965 3.5030 2.8562 3.5030 2.8562
C2 1.5415 2.1432 1.1062 2.5477 2.5477 1.5265 1.5265 2.7936 2.7936 2.1774 2.1774 3.5030 2.8562 3.5030 2.8562 2.1739 2.1965 2.1739 2.1965
H3 1.1062 2.1432 3.0427 2.1424 2.1424 2.7698 2.7698 3.0706 3.0706 2.5607 2.5607 2.5192 2.4779 2.5192 2.4779 3.7539 3.2068 3.7539 3.2068
H4 2.1432 1.1062 3.0427 2.7698 2.7698 2.1424 2.1424 2.5607 2.5607 3.0706 3.0706 3.7539 3.2068 3.7539 3.2068 2.5192 2.4779 2.5192 2.4779
C5 1.5265 2.5477 2.1424 2.7698 2.4918 3.0094 3.9071 1.1020 2.8060 3.3341 4.2161 1.0995 1.0975 2.6767 3.4669 4.0345 2.7218 4.7152 4.2688
C6 1.5265 2.5477 2.1424 2.7698 2.4918 3.9071 3.0094 2.8060 1.1020 4.2161 3.3341 2.6767 3.4669 1.0995 1.0975 4.7152 4.2688 4.0345 2.7218
C7 2.5477 1.5265 2.7698 2.1424 3.0094 3.9071 2.4918 3.3341 4.2161 1.1020 2.8060 4.0345 2.7218 4.7152 4.2688 1.0995 1.0975 2.6767 3.4669
C8 2.5477 1.5265 2.7698 2.1424 3.9071 3.0094 2.4918 4.2161 3.3341 2.8060 1.1020 4.7152 4.2688 4.0345 2.7218 2.6767 3.4669 1.0995 1.0975
H9 2.1774 2.7936 3.0706 2.5607 1.1020 2.8060 3.3341 4.2161 2.6724 3.9461 4.7659 1.7739 1.7770 3.0878 3.8414 4.1990 2.8975 4.9009 4.4715
H10 2.1774 2.7936 3.0706 2.5607 2.8060 1.1020 4.2161 3.3341 2.6724 4.7659 3.9461 3.0878 3.8414 1.7739 1.7770 4.9009 4.4715 4.1990 2.8975
H11 2.7936 2.1774 2.5607 3.0706 3.3341 4.2161 1.1020 2.8060 3.9461 4.7659 2.6724 4.1990 2.8975 4.9009 4.4715 1.7739 1.7770 3.0878 3.8414
H12 2.7936 2.1774 2.5607 3.0706 4.2161 3.3341 2.8060 1.1020 4.7659 3.9461 2.6724 4.9009 4.4715 4.1990 2.8975 3.0878 3.8414 1.7739 1.7770
H13 2.1739 3.5030 2.5192 3.7539 1.0995 2.6767 4.0345 4.7152 1.7739 3.0878 4.1990 4.9009 1.7692 2.3902 3.6748 5.0897 3.7550 5.6230 4.9471
H14 2.1965 2.8562 2.4779 3.2068 1.0975 3.4669 2.7218 4.2688 1.7770 3.8414 2.8975 4.4715 1.7692 3.6748 4.3401 3.7550 2.1801 4.9471 4.8569
H15 2.1739 3.5030 2.5192 3.7539 2.6767 1.0995 4.7152 4.0345 3.0878 1.7739 4.9009 4.1990 2.3902 3.6748 1.7692 5.6230 4.9471 5.0897 3.7550
H16 2.1965 2.8562 2.4779 3.2068 3.4669 1.0975 4.2688 2.7218 3.8414 1.7770 4.4715 2.8975 3.6748 4.3401 1.7692 4.9471 4.8569 3.7550 2.1801
H17 3.5030 2.1739 3.7539 2.5192 4.0345 4.7152 1.0995 2.6767 4.1990 4.9009 1.7739 3.0878 5.0897 3.7550 5.6230 4.9471 1.7692 2.3902 3.6748
H18 2.8562 2.1965 3.2068 2.4779 2.7218 4.2688 1.0975 3.4669 2.8975 4.4715 1.7770 3.8414 3.7550 2.1801 4.9471 4.8569 1.7692 3.6748 4.3401
H19 3.5030 2.1739 3.7539 2.5192 4.7152 4.0345 2.6767 1.0995 4.9009 4.1990 3.0878 1.7739 5.6230 4.9471 5.0897 3.7550 2.3902 3.6748 1.7692
H20 2.8562 2.1965 3.2068 2.4779 4.2688 2.7218 3.4669 1.0975 4.4715 2.8975 3.8414 1.7770 4.9471 4.8569 3.7550 2.1801 3.6748 4.3401 1.7692
Maximum atom distance is 5.6230Å 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 112.279 C1 C2 C8 112.279
C2 C1 C5 112.279 C2 C1 C6 112.279
C5 C1 C6 109.409 C7 C2 C8 109.409
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 106.934 C1 C5 H9 110.830
C1 C5 H13 110.709 C1 C5 H14 112.642
C1 C6 H10 110.830 C1 C6 H15 110.709
C1 C6 H16 112.642 C2 C1 H3 106.934
C2 C7 H11 110.830 C2 C7 H17 110.709
C2 C7 H18 112.642 C2 C8 H12 110.830
C2 C8 H19 110.709 C2 C8 H20 112.642
H3 C1 C5 107.861 H3 C1 C6 107.861
H4 C2 C7 107.861 H4 C2 C8 107.861
H9 C5 H13 107.374 H9 C5 H14 107.784
H10 C6 H15 107.374 H10 C6 H16 107.784
H11 C7 H17 107.374 H11 C7 H18 107.784
H12 C8 H19 107.374 H12 C8 H20 107.784
H13 C5 H14 107.277 H15 C6 H16 107.277
H17 C7 H18 107.277 H19 C8 H20 107.277

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