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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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3150   0.3150 0.0000 0.0000
C2 0.0000 1.2988 -0.5362   -0.5362 0.0000 1.2988
C3 0.0000 -1.2988 -0.5362   -0.5362 0.0000 -1.2988
C4 0.0000 2.5895 0.3238   0.3238 0.0000 2.5895
C5 0.0000 -2.5895 0.3238   0.3238 0.0000 -2.5895
H6 0.8825 0.0000 0.9771   0.9771 0.8825 0.0000
H7 -0.8825 0.0000 0.9771   0.9771 -0.8825 0.0000
H8 0.8818 1.2984 -1.1974   -1.1974 0.8818 1.2984
H9 -0.8818 1.2984 -1.1974   -1.1974 -0.8818 1.2984
H10 -0.8818 -1.2984 -1.1974   -1.1974 -0.8818 -1.2984
H11 0.8818 -1.2984 -1.1974   -1.1974 0.8818 -1.2984
H12 0.0000 3.4901 -0.3058   -0.3058 0.0000 3.4901
H13 0.0000 -3.4901 -0.3058   -0.3058 0.0000 -3.4901
H14 -0.8876 2.6322 0.9716   0.9716 -0.8876 2.6322
H15 0.8876 2.6322 0.9716   0.9716 0.8876 2.6322
H16 0.8876 -2.6322 0.9716   0.9716 0.8876 -2.6322
H17 -0.8876 -2.6322 0.9716   0.9716 -0.8876 -2.6322
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5529 1.5529 2.5895 2.5895 1.1033 1.1033 2.1796 2.1796 2.1796 2.1796 3.5449 3.5449 2.8544 2.8544 2.8544 2.8544
C2 1.5529 2.5977 1.5509 3.9823 2.1808 2.1808 1.1022 1.1022 2.8215 2.8215 2.2033 4.7945 2.1998 2.1998 4.3028 4.3028
C3 1.5529 2.5977 3.9823 1.5509 2.1808 2.1808 2.8215 2.8215 1.1022 1.1022 4.7945 2.2033 4.3028 4.3028 2.1998 2.1998
C4 2.5895 1.5509 3.9823 5.1789 2.8126 2.8126 2.1814 2.1814 4.2670 4.2670 1.0989 6.1121 1.0997 1.0997 5.3360 5.3360
C5 2.5895 3.9823 1.5509 5.1789 2.8126 2.8126 4.2670 4.2670 2.1814 2.1814 6.1121 1.0989 5.3360 5.3360 1.0997 1.0997
H6 1.1033 2.1808 2.1808 2.8126 2.8126 1.7650 2.5327 3.0866 3.0866 2.5327 3.8217 3.8217 3.1720 2.6322 2.6322 3.1720
H7 1.1033 2.1808 2.1808 2.8126 2.8126 1.7650 3.0866 2.5327 2.5327 3.0866 3.8217 3.8217 2.6322 3.1720 3.1720 2.6322
H8 2.1796 1.1022 2.8215 2.1814 4.2670 2.5327 3.0866 1.7637 3.1391 2.5969 2.5250 4.9500 3.1007 2.5463 4.4893 4.8255
H9 2.1796 1.1022 2.8215 2.1814 4.2670 3.0866 2.5327 1.7637 2.5969 3.1391 2.5250 4.9500 2.5463 3.1007 4.8255 4.4893
H10 2.1796 2.8215 1.1022 4.2670 2.1814 3.0866 2.5327 3.1391 2.5969 1.7637 4.9500 2.5250 4.4893 4.8255 3.1007 2.5463
H11 2.1796 2.8215 1.1022 4.2670 2.1814 2.5327 3.0866 2.5969 3.1391 1.7637 4.9500 2.5250 4.8255 4.4893 2.5463 3.1007
H12 3.5449 2.2033 4.7945 1.0989 6.1121 3.8217 3.8217 2.5250 2.5250 4.9500 4.9500 6.9802 1.7764 1.7764 6.3168 6.3168
H13 3.5449 4.7945 2.2033 6.1121 1.0989 3.8217 3.8217 4.9500 4.9500 2.5250 2.5250 6.9802 6.3168 6.3168 1.7764 1.7764
H14 2.8544 2.1998 4.3028 1.0997 5.3360 3.1720 2.6322 3.1007 2.5463 4.4893 4.8255 1.7764 6.3168 1.7753 5.5556 5.2643
H15 2.8544 2.1998 4.3028 1.0997 5.3360 2.6322 3.1720 2.5463 3.1007 4.8255 4.4893 1.7764 6.3168 1.7753 5.2643 5.5556
H16 2.8544 4.3028 2.1998 5.3360 1.0997 2.6322 3.1720 4.4893 4.8255 3.1007 2.5463 6.3168 1.7764 5.5556 5.2643 1.7753
H17 2.8544 4.3028 2.1998 5.3360 1.0997 3.1720 2.6322 4.8255 4.4893 2.5463 3.1007 6.3168 1.7764 5.2643 5.5556 1.7753
Maximum atom distance is 6.9802Å 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 113.086 C1 C3 C5 113.086
C2 C1 C3 113.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.178 C1 C2 H9 109.178
C1 C3 H10 109.178 C1 C3 H11 109.178
C2 C1 H6 109.205 C2 C1 H7 109.205
C2 C4 H12 111.367 C2 C4 H14 111.037
C2 C4 H15 111.037 C3 C1 H6 109.205
C3 C1 H7 109.205 C3 C5 H13 111.367
C3 C5 H16 111.037 C3 C5 H17 111.037
C4 C2 H8 109.448 C4 C2 H9 109.448
C5 C3 H10 109.448 C5 C3 H11 109.448
H6 C1 H7 106.237 H8 C2 H9 106.275
H10 C3 H11 106.275 H12 C4 H14 107.800
H12 C4 H15 107.800 H13 C5 H16 107.800
H13 C5 H17 107.800 H14 C4 H15 107.635
H16 C5 H17 107.635

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