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Geometry for C5H12 (Pentane) 1A1 C2V

1910171554
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 INChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3151   0.3151 0.0000 0.0000
C2 0.0000 1.2798 -0.5219   -0.5219 0.0000 1.2798
C3 0.0000 -1.2798 -0.5219   -0.5219 0.0000 -1.2798
C4 0.0000 2.5519 0.3231   0.3231 0.0000 2.5519
C5 0.0000 -2.5519 0.3231   0.3231 0.0000 -2.5519
H6 0.8782 0.0000 0.9783   0.9783 0.8782 0.0000
H7 -0.8782 0.0000 0.9783   0.9783 -0.8782 0.0000
H8 0.8778 1.2790 -1.1839   -1.1839 0.8778 1.2790
H9 -0.8778 1.2790 -1.1839   -1.1839 -0.8778 1.2790
H10 -0.8778 -1.2790 -1.1839   -1.1839 -0.8778 -1.2790
H11 0.8778 -1.2790 -1.1839   -1.1839 0.8778 -1.2790
H12 0.0000 3.4511 -0.3036   -0.3036 0.0000 3.4511
H13 0.0000 -3.4511 -0.3036   -0.3036 0.0000 -3.4511
H14 -0.8844 2.5977 0.9704   0.9704 -0.8844 2.5977
H15 0.8844 2.5977 0.9704   0.9704 0.8844 2.5977
H16 0.8844 -2.5977 0.9704   0.9704 0.8844 -2.5977
H17 -0.8844 -2.5977 0.9704   0.9704 -0.8844 -2.5977
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5292 1.5292 2.5519 2.5519 1.1005 1.1005 2.1571 2.1571 2.1571 2.1571 3.5061 3.5061 2.8213 2.8213 2.8213 2.8213
C2 1.5292 2.5596 1.5272 3.9238 2.1587 2.1587 1.0994 1.0994 2.7850 2.7850 2.1822 4.7359 2.1785 2.1785 4.2478 4.2478
C3 1.5292 2.5596 3.9238 1.5272 2.1587 2.1587 2.7850 2.7850 1.0994 1.0994 4.7359 2.1822 4.2478 4.2478 2.1785 2.1785
C4 2.5519 1.5272 3.9238 5.1038 2.7772 2.7772 2.1592 2.1592 4.2092 4.2092 1.0960 6.0356 1.0970 1.0970 5.2649 5.2649
C5 2.5519 3.9238 1.5272 5.1038 2.7772 2.7772 4.2092 4.2092 2.1592 2.1592 6.0356 1.0960 5.2649 5.2649 1.0970 1.0970
H6 1.1005 2.1587 2.1587 2.7772 2.7772 1.7564 2.5122 3.0651 3.0651 2.5122 3.7848 3.7848 3.1392 2.5977 2.5977 3.1392
H7 1.1005 2.1587 2.1587 2.7772 2.7772 1.7564 3.0651 2.5122 2.5122 3.0651 3.7848 3.7848 2.5977 3.1392 3.1392 2.5977
H8 2.1571 1.0994 2.7850 2.1592 4.2092 2.5122 3.0651 1.7555 3.1024 2.5580 2.5027 4.8907 3.0798 2.5259 4.4350 4.7723
H9 2.1571 1.0994 2.7850 2.1592 4.2092 3.0651 2.5122 1.7555 2.5580 3.1024 2.5027 4.8907 2.5259 3.0798 4.7723 4.4350
H10 2.1571 2.7850 1.0994 4.2092 2.1592 3.0651 2.5122 3.1024 2.5580 1.7555 4.8907 2.5027 4.4350 4.7723 3.0798 2.5259
H11 2.1571 2.7850 1.0994 4.2092 2.1592 2.5122 3.0651 2.5580 3.1024 1.7555 4.8907 2.5027 4.7723 4.4350 2.5259 3.0798
H12 3.5061 2.1822 4.7359 1.0960 6.0356 3.7848 3.7848 2.5027 2.5027 4.8907 4.8907 6.9021 1.7702 1.7702 6.2444 6.2444
H13 3.5061 4.7359 2.1822 6.0356 1.0960 3.7848 3.7848 4.8907 4.8907 2.5027 2.5027 6.9021 6.2444 6.2444 1.7702 1.7702
H14 2.8213 2.1785 4.2478 1.0970 5.2649 3.1392 2.5977 3.0798 2.5259 4.4350 4.7723 1.7702 6.2444 1.7688 5.4882 5.1953
H15 2.8213 2.1785 4.2478 1.0970 5.2649 2.5977 3.1392 2.5259 3.0798 4.7723 4.4350 1.7702 6.2444 1.7688 5.1953 5.4882
H16 2.8213 4.2478 2.1785 5.2649 1.0970 2.5977 3.1392 4.4350 4.7723 3.0798 2.5259 6.2444 1.7702 5.4882 5.1953 1.7688
H17 2.8213 4.2478 2.1785 5.2649 1.0970 3.1392 2.5977 4.7723 4.4350 2.5259 3.0798 6.2444 1.7702 5.1953 5.4882 1.7688
Maximum atom distance is 6.9021Å between atoms H12 and H13.
picture of Pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.222 C1 C3 C5 113.222
C2 C1 C3 113.633
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.204 C1 C2 H9 109.204
C1 C3 H10 109.204 C1 C3 H11 109.204
C2 C1 H6 109.261 C2 C1 H7 109.261
C2 C4 H12 111.530 C2 C4 H14 111.177
C2 C4 H15 111.177 C3 C1 H6 109.261
C3 C1 H7 109.261 C3 C5 H13 111.530
C3 C5 H16 111.177 C3 C5 H17 111.177
C4 C2 H8 109.500 C4 C2 H9 109.500
C5 C3 H10 109.500 C5 C3 H11 109.500
H6 C1 H7 105.875 H8 C2 H9 105.952
H10 C3 H11 105.952 H12 C4 H14 107.651
H12 C4 H15 107.651 H13 C5 H16 107.651
H13 C5 H17 107.651 H14 C4 H15 107.461
H16 C5 H17 107.461

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