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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

B1B95/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2321 0.7341 0.0000   0.0266 -0.2306 0.7341
C2 0.2321 -0.7341 0.0000   -0.0266 0.2306 -0.7341
H3 -1.3312 0.7252 0.0000   0.1526 -1.3224 0.7252
H4 1.3312 -0.7252 0.0000   -0.1526 1.3224 -0.7252
C5 0.2321 1.4821 1.2463   1.2115 0.3734 1.4821
C6 0.2321 1.4821 -1.2463   -1.2647 0.0878 1.4821
C7 -0.2321 -1.4821 1.2463   1.2647 -0.0878 -1.4821
C8 -0.2321 -1.4821 -1.2463   -1.2115 -0.3734 -1.4821
H9 1.3214 1.4383 1.3442   1.1839 1.4667 1.4383
H10 1.3214 1.4383 -1.3442   -1.4867 1.1586 1.4383
H11 -1.3214 -1.4383 1.3442   1.4867 -1.1586 -1.4383
H12 -1.3214 -1.4383 -1.3442   -1.1839 -1.4667 -1.4383
H13 -0.0482 2.5364 1.1938   1.1914 0.0890 2.5364
H14 -0.2005 1.0787 2.1622   2.1709 0.0486 1.0787
H15 -0.0482 2.5364 -1.1938   -1.1804 -0.1847 2.5364
H16 -0.2005 1.0787 -2.1622   -2.1250 -0.4470 1.0787
H17 0.0482 -2.5364 1.1938   1.1804 0.1847 -2.5364
H18 0.2005 -1.0787 2.1622   2.1250 0.4470 -1.0787
H19 0.0482 -2.5364 -1.1938   -1.1914 -0.0890 -2.5364
H20 0.2005 -1.0787 -2.1622   -2.1709 -0.0486 -1.0787
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 1.5398 1.0991 2.1386 1.5259 1.5259 2.5426 2.5426 2.1716 2.1716 2.7771 2.7771 2.1696 2.1897 2.1696 2.1897 3.4928 2.8545 3.4928 2.8545
C2 1.5398 2.1386 1.0991 2.5426 2.5426 1.5259 1.5259 2.7771 2.7771 2.1716 2.1716 3.4928 2.8545 3.4928 2.8545 2.1696 2.1897 2.1696 2.1897
H3 1.0991 2.1386 3.0318 2.1378 2.1378 2.7629 2.7629 3.0580 3.0580 2.5470 2.5470 2.5203 2.4654 2.5203 2.4654 3.7371 3.2055 3.7371 3.2055
H4 2.1386 1.0991 3.0318 2.7629 2.7629 2.1378 2.1378 2.5470 2.5470 3.0580 3.0580 3.7371 3.2055 3.7371 3.2055 2.5203 2.4654 2.5203 2.4654
C5 1.5259 2.5426 2.1378 2.7629 2.4927 3.0004 3.9007 1.0945 2.8105 3.3093 4.2015 1.0922 1.0903 2.6729 3.4595 4.0231 2.7198 4.7049 4.2634
C6 1.5259 2.5426 2.1378 2.7629 2.4927 3.9007 3.0004 2.8105 1.0945 4.2015 3.3093 2.6729 3.4595 1.0922 1.0903 4.7049 4.2634 4.0231 2.7198
C7 2.5426 1.5259 2.7629 2.1378 3.0004 3.9007 2.4927 3.3093 4.2015 1.0945 2.8105 4.0231 2.7198 4.7049 4.2634 1.0922 1.0903 2.6729 3.4595
C8 2.5426 1.5259 2.7629 2.1378 3.9007 3.0004 2.4927 4.2015 3.3093 2.8105 1.0945 4.7049 4.2634 4.0231 2.7198 2.6729 3.4595 1.0922 1.0903
H9 2.1716 2.7771 3.0580 2.5470 1.0945 2.8105 3.3093 4.2015 2.6883 3.9063 4.7419 1.7619 1.7649 3.0859 3.8393 4.1763 2.8741 4.8847 4.4593
H10 2.1716 2.7771 3.0580 2.5470 2.8105 1.0945 4.2015 3.3093 2.6883 4.7419 3.9063 3.0859 3.8393 1.7619 1.7649 4.8847 4.4593 4.1763 2.8741
H11 2.7771 2.1716 2.5470 3.0580 3.3093 4.2015 1.0945 2.8105 3.9063 4.7419 2.6883 4.1763 2.8741 4.8847 4.4593 1.7619 1.7649 3.0859 3.8393
H12 2.7771 2.1716 2.5470 3.0580 4.2015 3.3093 2.8105 1.0945 4.7419 3.9063 2.6883 4.8847 4.4593 4.1763 2.8741 3.0859 3.8393 1.7619 1.7649
H13 2.1696 3.4928 2.5203 3.7371 1.0922 2.6729 4.0231 4.7049 1.7619 3.0859 4.1763 4.8847 1.7567 2.3875 3.6621 5.0737 3.7508 5.6074 4.9389
H14 2.1897 2.8545 2.4654 3.2055 1.0903 3.4595 2.7198 4.2634 1.7649 3.8393 2.8741 4.4593 1.7567 3.6621 4.3244 3.7508 2.1943 4.9389 4.8492
H15 2.1696 3.4928 2.5203 3.7371 2.6729 1.0922 4.7049 4.0231 3.0859 1.7619 4.8847 4.1763 2.3875 3.6621 1.7567 5.6074 4.9389 5.0737 3.7508
H16 2.1897 2.8545 2.4654 3.2055 3.4595 1.0903 4.2634 2.7198 3.8393 1.7649 4.4593 2.8741 3.6621 4.3244 1.7567 4.9389 4.8492 3.7508 2.1943
H17 3.4928 2.1696 3.7371 2.5203 4.0231 4.7049 1.0922 2.6729 4.1763 4.8847 1.7619 3.0859 5.0737 3.7508 5.6074 4.9389 1.7567 2.3875 3.6621
H18 2.8545 2.1897 3.2055 2.4654 2.7198 4.2634 1.0903 3.4595 2.8741 4.4593 1.7649 3.8393 3.7508 2.1943 4.9389 4.8492 1.7567 3.6621 4.3244
H19 3.4928 2.1696 3.7371 2.5203 4.7049 4.0231 2.6729 1.0922 4.8847 4.1763 3.0859 1.7619 5.6074 4.9389 5.0737 3.7508 2.3875 3.6621 1.7567
H20 2.8545 2.1897 3.2055 2.4654 4.2634 2.7198 3.4595 1.0903 4.4593 2.8741 3.8393 1.7649 4.9389 4.8492 3.7508 2.1943 3.6621 4.3244 1.7567
Maximum atom distance is 5.6074Å 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 112.066 C1 C2 C8 112.066
C2 C1 C5 112.066 C2 C1 C6 112.066
C5 C1 C6 109.527 C7 C2 C8 109.527
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.084 C1 C5 H9 110.863
C1 C5 H13 110.843 C1 C5 H14 112.579
C1 C6 H10 110.863 C1 C6 H15 110.843
C1 C6 H16 112.579 C2 C1 H3 107.084
C2 C7 H11 110.863 C2 C7 H17 110.843
C2 C7 H18 112.579 C2 C8 H12 110.863
C2 C8 H19 110.843 C2 C8 H20 112.579
H3 C1 C5 107.951 H3 C1 C6 107.951
H4 C2 C7 107.951 H4 C2 C8 107.951
H9 C5 H13 107.359 H9 C5 H14 107.760
H10 C6 H15 107.359 H10 C6 H16 107.760
H11 C7 H17 107.359 H11 C7 H18 107.760
H12 C8 H19 107.359 H12 C8 H20 107.760
H13 C5 H14 107.207 H15 C6 H16 107.207
H17 C7 H18 107.207 H19 C8 H20 107.207

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