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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

B3LYPultrafine/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2324 0.7409 0.0000   -0.0252 0.2310 0.7409
C2 0.2324 -0.7409 0.0000   0.0252 -0.2310 -0.7409
H3 -1.3346 0.7353 0.0000   -0.1445 1.3268 0.7353
H4 1.3346 -0.7353 0.0000   0.1445 -1.3268 -0.7353
C5 0.2324 1.5006 1.2547   1.2725 -0.0952 1.5006
C6 0.2324 1.5006 -1.2547   -1.2222 -0.3669 1.5006
C7 -0.2324 -1.5006 1.2547   1.2222 0.3669 -1.5006
C8 -0.2324 -1.5006 -1.2547   -1.2725 0.0952 -1.5006
H9 1.3270 1.4785 1.3431   1.4789 -1.1737 1.4785
H10 1.3270 1.4785 -1.3431   -1.1915 -1.4646 1.4785
H11 -1.3270 -1.4785 1.3431   1.1915 1.4646 -1.4785
H12 -1.3270 -1.4785 -1.3431   -1.4789 1.1737 -1.4785
H13 -0.0720 2.5526 1.2039   1.1890 0.2019 2.5526
H14 -0.1859 1.0838 2.1759   2.1430 0.4204 1.0838
H15 -0.0720 2.5526 -1.2039   -1.2046 -0.0588 2.5526
H16 -0.1859 1.0838 -2.1759   -2.1832 -0.0508 1.0838
H17 0.0720 -2.5526 1.2039   1.2046 0.0588 -2.5526
H18 0.1859 -1.0838 2.1759   2.1832 0.0508 -1.0838
H19 0.0720 -2.5526 -1.2039   -1.1890 -0.2019 -2.5526
H20 0.1859 -1.0838 -2.1759   -2.1430 -0.4204 -1.0838
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 1.5529 1.1023 2.1529 1.5387 1.5387 2.5687 2.5687 2.1862 2.1862 2.8156 2.8156 2.1812 2.2033 2.1812 2.2033 3.5198 2.8704 3.5198 2.8704
C2 1.5529 2.1529 1.1023 2.5687 2.5687 1.5387 1.5387 2.8156 2.8156 2.1862 2.1862 3.5198 2.8704 3.5198 2.8704 2.1812 2.2033 2.1812 2.2033
H3 1.1023 2.1529 3.0476 2.1484 2.1484 2.7908 2.7908 3.0725 3.0725 2.5894 2.5894 2.5192 2.4851 2.5192 2.4851 3.7734 3.2181 3.7734 3.2181
H4 2.1529 1.1023 3.0476 2.7908 2.7908 2.1484 2.1484 2.5894 2.5894 3.0725 3.0725 3.7734 3.2181 3.7734 3.2181 2.5192 2.4851 2.5192 2.4851
C5 1.5387 2.5687 2.1484 2.7908 2.5094 3.0369 3.9396 1.0984 2.8191 3.3637 4.2491 1.0963 1.0942 2.6915 3.4811 4.0567 2.7440 4.7433 4.2954
C6 1.5387 2.5687 2.1484 2.7908 2.5094 3.9396 3.0369 2.8191 1.0984 4.2491 3.3637 2.6915 3.4811 1.0963 1.0942 4.7433 4.2954 4.0567 2.7440
C7 2.5687 1.5387 2.7908 2.1484 3.0369 3.9396 2.5094 3.3637 4.2491 1.0984 2.8191 4.0567 2.7440 4.7433 4.2954 1.0963 1.0942 2.6915 3.4811
C8 2.5687 1.5387 2.7908 2.1484 3.9396 3.0369 2.5094 4.2491 3.3637 2.8191 1.0984 4.7433 4.2954 4.0567 2.7440 2.6915 3.4811 1.0963 1.0942
H9 2.1862 2.8156 3.0725 2.5894 1.0984 2.8191 3.3637 4.2491 2.6862 3.9733 4.7961 1.7692 1.7715 3.0980 3.8507 4.2242 2.9259 4.9307 4.5001
H10 2.1862 2.8156 3.0725 2.5894 2.8191 1.0984 4.2491 3.3637 2.6862 4.7961 3.9733 3.0980 3.8507 1.7692 1.7715 4.9307 4.5001 4.2242 2.9259
H11 2.8156 2.1862 2.5894 3.0725 3.3637 4.2491 1.0984 2.8191 3.9733 4.7961 2.6862 4.2242 2.9259 4.9307 4.5001 1.7692 1.7715 3.0980 3.8507
H12 2.8156 2.1862 2.5894 3.0725 4.2491 3.3637 2.8191 1.0984 4.7961 3.9733 2.6862 4.9307 4.5001 4.2242 2.9259 3.0980 3.8507 1.7692 1.7715
H13 2.1812 3.5198 2.5192 3.7734 1.0963 2.6915 4.0567 4.7433 1.7692 3.0980 4.2242 4.9307 1.7650 2.4078 3.6869 5.1072 3.7729 5.6464 4.9712
H14 2.2033 2.8704 2.4851 3.2181 1.0942 3.4811 2.7440 4.2954 1.7715 3.8507 2.9259 4.5001 1.7650 3.6869 4.3518 3.7729 2.1993 4.9712 4.8760
H15 2.1812 3.5198 2.5192 3.7734 2.6915 1.0963 4.7433 4.0567 3.0980 1.7692 4.9307 4.2242 2.4078 3.6869 1.7650 5.6464 4.9712 5.1072 3.7729
H16 2.2033 2.8704 2.4851 3.2181 3.4811 1.0942 4.2954 2.7440 3.8507 1.7715 4.5001 2.9259 3.6869 4.3518 1.7650 4.9712 4.8760 3.7729 2.1993
H17 3.5198 2.1812 3.7734 2.5192 4.0567 4.7433 1.0963 2.6915 4.2242 4.9307 1.7692 3.0980 5.1072 3.7729 5.6464 4.9712 1.7650 2.4078 3.6869
H18 2.8704 2.2033 3.2181 2.4851 2.7440 4.2954 1.0942 3.4811 2.9259 4.5001 1.7715 3.8507 3.7729 2.1993 4.9712 4.8760 1.7650 3.6869 4.3518
H19 3.5198 2.1812 3.7734 2.5192 4.7433 4.0567 2.6915 1.0963 4.9307 4.2242 3.0980 1.7692 5.6464 4.9712 5.1072 3.7729 2.4078 3.6869 1.7650
H20 2.8704 2.2033 3.2181 2.4851 4.2954 2.7440 3.4811 1.0942 4.5001 2.9259 3.8507 1.7715 4.9712 4.8760 3.7729 2.1993 3.6869 4.3518 1.7650
Maximum atom distance is 5.6464Å 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 112.378 C1 C2 C8 112.378
C2 C1 C5 112.378 C2 C1 C6 112.378
C5 C1 C6 109.266 C7 C2 C8 109.266
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.126 C1 C5 H9 110.898
C1 C5 H13 110.617 C1 C5 H14 112.519
C1 C6 H10 110.898 C1 C6 H15 110.617
C1 C6 H16 112.519 C2 C1 H3 107.126
C2 C7 H11 110.898 C2 C7 H17 110.617
C2 C7 H18 112.519 C2 C8 H12 110.898
C2 C8 H19 110.617 C2 C8 H20 112.519
H3 C1 C5 107.730 H3 C1 C6 107.730
H4 C2 C7 107.730 H4 C2 C8 107.730
H9 C5 H13 107.438 H9 C5 H14 107.792
H10 C6 H15 107.438 H10 C6 H16 107.792
H11 C7 H17 107.438 H11 C7 H18 107.792
H12 C8 H19 107.438 H12 C8 H20 107.792
H13 C5 H14 107.362 H15 C6 H16 107.362
H17 C7 H18 107.362 H19 C8 H20 107.362

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