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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

QCISD/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7729 0.0000   -0.0000 0.0000 0.7729
C2 0.0000 -0.7729 0.0000   0.0000 -0.0000 -0.7729
H3 -1.0548 1.0984 0.0000   -0.4321 0.9623 1.0984
H4 1.0548 -1.0984 0.0000   0.4321 -0.9623 -1.0984
C5 0.6720 1.3503 1.2546   1.4197 -0.0991 1.3503
C6 0.6720 1.3503 -1.2546   -0.8692 -1.1269 1.3503
C7 -0.6720 -1.3503 1.2546   0.8692 1.1269 -1.3503
C8 -0.6720 -1.3503 -1.2546   -1.4197 0.0991 -1.3503
H9 1.6989 0.9707 1.3535   1.9307 -0.9954 0.9707
H10 1.6989 0.9707 -1.3535   -0.5388 -2.1043 0.9707
H11 -1.6989 -0.9707 1.3535   0.5388 2.1043 -0.9707
H12 -1.6989 -0.9707 -1.3535   -1.9307 0.9954 -0.9707
H13 0.7267 2.4444 1.1945   1.3874 -0.1736 2.4444
H14 0.1295 1.1005 2.1721   2.0345 0.7716 1.1005
H15 0.7267 2.4444 -1.1945   -0.7920 -1.1523 2.4444
H16 0.1295 1.1005 -2.1721   -1.9284 -1.0079 1.1005
H17 -0.7267 -2.4444 1.1945   0.7920 1.1523 -2.4444
H18 -0.1295 -1.1005 2.1721   1.9284 1.0079 -1.1005
H19 -0.7267 -2.4444 -1.1945   -1.3874 0.1736 -2.4444
H20 -0.1295 -1.1005 -2.1721   -2.0345 -0.7716 -1.1005
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 1.5458 1.1039 2.1482 1.5359 1.5359 2.5561 2.5561 2.1811 2.1811 2.7854 2.7854 2.1792 2.2005 2.1792 2.2005 3.5080 2.8713 3.5080 2.8713
C2 1.5458 2.1482 1.1039 2.5561 2.5561 1.5359 1.5359 2.7854 2.7854 2.1811 2.1811 3.5080 2.8713 3.5080 2.8713 2.1792 2.2005 2.1792 2.2005
H3 1.1039 2.1482 3.0458 2.1492 2.1492 2.7780 2.7780 3.0711 3.0711 2.5551 2.5551 2.5323 2.4740 2.5323 2.4740 3.7532 3.2264 3.7532 3.2264
H4 2.1482 1.1039 3.0458 2.7780 2.7780 2.1492 2.1492 2.5551 2.5551 3.0711 3.0711 3.7532 3.2264 3.7532 3.2264 2.5323 2.4740 2.5323 2.4740
C5 1.5359 2.5561 2.1492 2.7780 2.5091 3.0166 3.9237 1.0993 2.8285 3.3194 4.2202 1.0971 1.0948 2.6829 3.4783 4.0448 2.7369 4.7281 4.2885
C6 1.5359 2.5561 2.1492 2.7780 2.5091 3.9237 3.0166 2.8285 1.0993 4.2202 3.3194 2.6829 3.4783 1.0971 1.0948 4.7281 4.2885 4.0448 2.7369
C7 2.5561 1.5359 2.7780 2.1492 3.0166 3.9237 2.5091 3.3194 4.2202 1.0993 2.8285 4.0448 2.7369 4.7281 4.2885 1.0971 1.0948 2.6829 3.4783
C8 2.5561 1.5359 2.7780 2.1492 3.9237 3.0166 2.5091 4.2202 3.3194 2.8285 1.0993 4.7281 4.2885 4.0448 2.7369 2.6829 3.4783 1.0971 1.0948
H9 2.1811 2.7854 3.0711 2.5551 1.0993 2.8285 3.3194 4.2202 2.7070 3.9134 4.7584 1.7726 1.7748 3.0999 3.8613 4.1919 2.8815 4.9030 4.4792
H10 2.1811 2.7854 3.0711 2.5551 2.8285 1.0993 4.2202 3.3194 2.7070 4.7584 3.9134 3.0999 3.8613 1.7726 1.7748 4.9030 4.4792 4.1919 2.8815
H11 2.7854 2.1811 2.5551 3.0711 3.3194 4.2202 1.0993 2.8285 3.9134 4.7584 2.7070 4.1919 2.8815 4.9030 4.4792 1.7726 1.7748 3.0999 3.8613
H12 2.7854 2.1811 2.5551 3.0711 4.2202 3.3194 2.8285 1.0993 4.7584 3.9134 2.7070 4.9030 4.4792 4.1919 2.8815 3.0999 3.8613 1.7726 1.7748
H13 2.1792 3.5080 2.5323 3.7532 1.0971 2.6829 4.0448 4.7281 1.7726 3.0999 4.1919 4.9030 1.7659 2.3891 3.6738 5.1003 3.7756 5.6322 4.9632
H14 2.2005 2.8713 2.4740 3.2264 1.0948 3.4783 2.7369 4.2885 1.7748 3.8613 2.8815 4.4792 1.7659 3.6738 4.3442 3.7756 2.2162 4.9632 4.8768
H15 2.1792 3.5080 2.5323 3.7532 2.6829 1.0971 4.7281 4.0448 3.0999 1.7726 4.9030 4.1919 2.3891 3.6738 1.7659 5.6322 4.9632 5.1003 3.7756
H16 2.2005 2.8713 2.4740 3.2264 3.4783 1.0948 4.2885 2.7369 3.8613 1.7748 4.4792 2.8815 3.6738 4.3442 1.7659 4.9632 4.8768 3.7756 2.2162
H17 3.5080 2.1792 3.7532 2.5323 4.0448 4.7281 1.0971 2.6829 4.1919 4.9030 1.7726 3.0999 5.1003 3.7756 5.6322 4.9632 1.7659 2.3891 3.6738
H18 2.8713 2.2005 3.2264 2.4740 2.7369 4.2885 1.0948 3.4783 2.8815 4.4792 1.7748 3.8613 3.7756 2.2162 4.9632 4.8768 1.7659 3.6738 4.3442
H19 3.5080 2.1792 3.7532 2.5323 4.7281 4.0448 2.6829 1.0971 4.9030 4.1919 3.0999 1.7726 5.6322 4.9632 5.1003 3.7756 2.3891 3.6738 1.7659
H20 2.8713 2.2005 3.2264 2.4740 4.2885 2.7369 3.4783 1.0948 4.4792 2.8815 3.8613 1.7748 4.9632 4.8768 3.7756 2.2162 3.6738 4.3442 1.7659
Maximum atom distance is 5.6322Å 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 112.084 C1 C2 C8 112.084
C2 C1 C5 112.084 C2 C1 C6 112.084
C5 C1 C6 109.539 C7 C2 C8 109.539
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.151 C1 C5 H9 110.634
C1 C5 H13 110.615 C1 C5 H14 112.457
C1 C6 H10 110.634 C1 C6 H15 110.615
C1 C6 H16 112.457 C2 C1 H3 107.151
C2 C7 H11 110.634 C2 C7 H17 110.615
C2 C7 H18 112.457 C2 C8 H12 110.634
C2 C8 H19 110.615 C2 C8 H20 112.457
H3 C1 C5 107.890 H3 C1 C6 107.890
H4 C2 C7 107.890 H4 C2 C8 107.890
H9 C5 H13 107.618 H9 C5 H14 107.977
H10 C6 H15 107.618 H10 C6 H16 107.977
H11 C7 H17 107.618 H11 C7 H18 107.977
H12 C8 H19 107.618 H12 C8 H20 107.977
H13 C5 H14 107.348 H15 C6 H16 107.348
H17 C7 H18 107.348 H19 C8 H20 107.348

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