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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7753 0.0000   0.0000 0.0000 0.7753
C2 0.0000 -0.7753 0.0000   -0.0000 -0.0000 -0.7753
H3 -1.0523 1.0992 0.0000   -0.1153 1.0460 1.0992
H4 1.0523 -1.0992 0.0000   0.1153 -1.0460 -1.0992
C5 0.6710 1.3596 1.2537   1.3197 -0.5296 1.3596
C6 0.6710 1.3596 -1.2537   -1.1726 -0.8044 1.3596
C7 -0.6710 -1.3596 1.2537   1.1726 0.8044 -1.3596
C8 -0.6710 -1.3596 -1.2537   -1.3197 0.5296 -1.3596
H9 1.7074 1.0103 1.3415   1.5205 -1.5501 1.0103
H10 1.7074 1.0103 -1.3415   -1.1463 -1.8441 1.0103
H11 -1.7074 -1.0103 1.3415   1.1463 1.8441 -1.0103
H12 -1.7074 -1.0103 -1.3415   -1.5205 1.5501 -1.0103
H13 0.6968 2.4531 1.2028   1.2719 -0.5608 2.4531
H14 0.1479 1.0875 2.1737   2.1768 0.0912 1.0875
H15 0.6968 2.4531 -1.2028   -1.1192 -0.8244 2.4531
H16 0.1479 1.0875 -2.1737   -2.1444 -0.3852 1.0875
H17 -0.6968 -2.4531 1.2028   1.1192 0.8244 -2.4531
H18 -0.1479 -1.0875 2.1737   2.1444 0.3852 -1.0875
H19 -0.6968 -2.4531 -1.2028   -1.2719 0.5608 -2.4531
H20 -0.1479 -1.0875 -2.1737   -2.1768 -0.0912 -1.0875
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 1.5506 1.1010 2.1497 1.5374 1.5374 2.5651 2.5651 2.1840 2.1840 2.8112 2.8112 2.1788 2.2010 2.1788 2.2010 3.5150 2.8665 3.5150 2.8665
C2 1.5506 2.1497 1.1010 2.5651 2.5651 1.5374 1.5374 2.8112 2.8112 2.1840 2.1840 3.5150 2.8665 3.5150 2.8665 2.1788 2.2010 2.1788 2.2010
H3 1.1010 2.1497 3.0435 2.1470 2.1470 2.7862 2.7862 3.0698 3.0698 2.5843 2.5843 2.5178 2.4831 2.5178 2.4831 3.7672 3.2132 3.7672 3.2132
H4 2.1497 1.1010 3.0435 2.7862 2.7862 2.1470 2.1470 2.5843 2.5843 3.0698 3.0698 3.7672 3.2132 3.7672 3.2132 2.5178 2.4831 2.5178 2.4831
C5 1.5374 2.5651 2.1470 2.7862 2.5074 3.0323 3.9347 1.0972 2.8162 3.3587 4.2436 1.0950 1.0927 2.6890 3.4778 4.0510 2.7396 4.7373 4.2902
C6 1.5374 2.5651 2.1470 2.7862 2.5074 3.9347 3.0323 2.8162 1.0972 4.2436 3.3587 2.6890 3.4778 1.0950 1.0927 4.7373 4.2902 4.0510 2.7396
C7 2.5651 1.5374 2.7862 2.1470 3.0323 3.9347 2.5074 3.3587 4.2436 1.0972 2.8162 4.0510 2.7396 4.7373 4.2902 1.0950 1.0927 2.6890 3.4778
C8 2.5651 1.5374 2.7862 2.1470 3.9347 3.0323 2.5074 4.2436 3.3587 2.8162 1.0972 4.7373 4.2902 4.0510 2.7396 2.6890 3.4778 1.0950 1.0927
H9 2.1840 2.8112 3.0698 2.5843 1.0972 2.8162 3.3587 4.2436 2.6830 3.9678 4.7898 1.7670 1.7693 3.0945 3.8464 4.2184 2.9216 4.9243 4.4944
H10 2.1840 2.8112 3.0698 2.5843 2.8162 1.0972 4.2436 3.3587 2.6830 4.7898 3.9678 3.0945 3.8464 1.7670 1.7693 4.9243 4.4944 4.2184 2.9216
H11 2.8112 2.1840 2.5843 3.0698 3.3587 4.2436 1.0972 2.8162 3.9678 4.7898 2.6830 4.2184 2.9216 4.9243 4.4944 1.7670 1.7693 3.0945 3.8464
H12 2.8112 2.1840 2.5843 3.0698 4.2436 3.3587 2.8162 1.0972 4.7898 3.9678 2.6830 4.9243 4.4944 4.2184 2.9216 3.0945 3.8464 1.7670 1.7693
H13 2.1788 3.5150 2.5178 3.7672 1.0950 2.6890 4.0510 4.7373 1.7670 3.0945 4.2184 4.9243 1.7632 2.4056 3.6833 5.1003 3.7673 5.6391 4.9649
H14 2.2010 2.8665 2.4831 3.2132 1.0927 3.4778 2.7396 4.2902 1.7693 3.8464 2.9216 4.4944 1.7632 3.6833 4.3474 3.7673 2.1950 4.9649 4.8702
H15 2.1788 3.5150 2.5178 3.7672 2.6890 1.0950 4.7373 4.0510 3.0945 1.7670 4.9243 4.2184 2.4056 3.6833 1.7632 5.6391 4.9649 5.1003 3.7673
H16 2.2010 2.8665 2.4831 3.2132 3.4778 1.0927 4.2902 2.7396 3.8464 1.7693 4.4944 2.9216 3.6833 4.3474 1.7632 4.9649 4.8702 3.7673 2.1950
H17 3.5150 2.1788 3.7672 2.5178 4.0510 4.7373 1.0950 2.6890 4.2184 4.9243 1.7670 3.0945 5.1003 3.7673 5.6391 4.9649 1.7632 2.4056 3.6833
H18 2.8665 2.2010 3.2132 2.4831 2.7396 4.2902 1.0927 3.4778 2.9216 4.4944 1.7693 3.8464 3.7673 2.1950 4.9649 4.8702 1.7632 3.6833 4.3474
H19 3.5150 2.1788 3.7672 2.5178 4.7373 4.0510 2.6890 1.0950 4.9243 4.2184 3.0945 1.7670 5.6391 4.9649 5.1003 3.7673 2.4056 3.6833 1.7632
H20 2.8665 2.2010 3.2132 2.4831 4.2902 2.7396 3.4778 1.0927 4.4944 2.9216 3.8464 1.7693 4.9649 4.8702 3.7673 2.1950 3.6833 4.3474 1.7632
Maximum atom distance is 5.6391Å 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 112.270 C1 C2 C8 112.270
C2 C1 C5 112.270 C2 C1 C6 112.270
C5 C1 C6 109.452 C7 C2 C8 109.452
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.078 C1 C5 H9 110.907
C1 C5 H13 110.580 C1 C5 H14 112.437
C1 C6 H10 110.907 C1 C6 H15 110.580
C1 C6 H16 112.437 C2 C1 H3 107.078
C2 C7 H11 110.907 C2 C7 H17 110.580
C2 C7 H18 112.437 C2 C8 H12 110.907
C2 C8 H19 110.580 C2 C8 H20 112.437
H3 C1 C5 107.772 H3 C1 C6 107.772
H4 C2 C7 107.772 H4 C2 C8 107.772
H9 C5 H13 107.467 H9 C5 H14 107.827
H10 C6 H15 107.467 H10 C6 H16 107.827
H11 C7 H17 107.467 H11 C7 H18 107.827
H12 C8 H19 107.467 H12 C8 H20 107.827
H13 C5 H14 107.416 H15 C6 H16 107.416
H17 C7 H18 107.416 H19 C8 H20 107.416

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