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Geometry for C5H12O (2-Pentanol) 1A C1

1910171554
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 INChIKey=JYVLIDXNZAXMDK-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5401 1.2944 0.2087   1.5734 1.2516 0.2221
H2 -0.8688 2.1091 -0.1053   0.9251 2.0858 -0.0889
H3 -2.5489 1.5406 -0.1632   2.5896 1.4731 -0.1450
H4 -1.5778 1.2709 1.3093   1.6066 1.2201 1.3226
O5 -1.9856 -1.1040 0.0823   1.9552 -1.1570 0.0816
H6 -2.8734 -0.8367 -0.2065   2.8508 -0.9117 -0.2025
C7 -1.0818 -0.0627 -0.3284   1.0808 -0.0895 -0.3253
H8 -1.0450 -0.0155 -1.4388   1.0491 -0.0342 -1.4354
C9 0.2970 -0.4912 0.1777   -0.3106 -0.4842 0.1735
H10 0.2709 -0.5087 1.2824   -0.2887 -0.5094 1.2782
C11 2.8250 -0.1472 0.1490   -2.8284 -0.0728 0.1388
H12 3.6468 0.4889 -0.2142   -3.6317 0.5873 -0.2229
H13 2.8878 -0.1793 1.2487   -2.8958 -0.1102 1.2381
H14 3.0033 -1.1695 -0.2217   -3.0326 -1.0876 -0.2390
C15 1.4611 0.3775 -0.3120   -1.4494 0.4183 -0.3143
H16 1.4401 0.4274 -1.4160   -1.4234 0.4746 -1.4179
H17 1.3323 1.4149 0.0432   -1.2942 1.4496 0.0480
H18 0.4514 -1.5351 -0.1459   -0.4916 -1.5215 -0.1573
Atom - Atom Distances (Å)
  C1 H2 H3 H4 O5 H6 C7 H8 C9 H10 C11 H12 H13 H14 C15 H16 H17 H18
C1 1.1014 1.1030 1.1015 2.4427 2.5478 1.5299 2.1622 2.5621 2.7720 4.5974 5.2661 4.7812 5.1865 3.1811 3.5033 2.8797 3.4782
H2 1.1014 1.7747 1.7907 3.4068 3.5646 2.1936 2.5146 2.8637 3.1745 4.3359 4.7987 4.6024 5.0751 2.9102 3.1428 2.3128 3.8762
H3 1.1030 1.7747 1.7844 2.7150 2.3997 2.1796 2.5120 3.5133 3.7737 5.6414 6.2845 5.8745 6.1786 4.1779 4.3268 3.8887 4.2967
H4 1.1015 1.7907 1.7844 2.7041 2.9014 2.1696 3.0807 2.8108 2.5662 4.7689 5.4981 4.6956 5.4117 3.5583 4.1529 3.1769 3.7562
O5 2.4427 3.4068 2.7150 2.7041 0.9710 1.4387 2.0936 2.3654 2.6242 4.9053 5.8608 5.0956 4.9986 3.7723 4.0405 4.1659 2.4853
H6 2.5478 3.5646 2.3997 2.9014 0.9710 1.9554 2.3529 3.2122 3.4944 5.7509 6.6535 5.9783 5.8861 4.5026 4.6548 4.7769 3.3978
C7 1.5299 2.1936 2.1796 2.1696 1.4387 1.9554 1.1120 1.5299 2.1502 3.9367 4.7620 4.2729 4.2337 2.5807 2.7898 2.8546 2.1334
H8 2.1622 2.5146 2.5120 3.0807 2.0936 2.3529 1.1120 2.1541 3.0626 4.1851 4.8751 4.7661 4.3820 2.7757 2.5244 3.1454 2.4939
C9 2.5621 2.8637 3.5133 2.8108 2.3654 3.2122 1.5299 2.1541 1.1052 2.5515 3.5122 2.8207 2.8185 1.5329 2.1657 2.1733 1.1037
H10 2.7720 3.1745 3.7737 2.5662 2.6242 3.4944 2.1502 3.0626 1.1052 2.8176 3.8251 2.6377 3.1883 2.1781 3.0862 2.5223 1.7681
C11 4.5974 4.3359 5.6414 4.7689 4.9053 5.7509 3.9367 4.1851 2.5515 2.8176 1.1009 1.1020 1.1020 1.5323 2.1672 2.1632 2.7653
H12 5.2661 4.7987 6.2845 5.4981 5.8608 6.6535 4.7620 4.8751 3.5122 3.8251 1.1009 1.7784 1.7789 2.1907 2.5134 2.5061 3.7831
H13 4.7812 4.6024 5.8745 4.6956 5.0956 5.9783 4.2729 4.7661 2.8207 2.6377 1.1020 1.7784 1.7765 2.1866 3.0926 2.5327 3.1175
H14 5.1865 5.0751 6.1786 5.4117 4.9986 5.8861 4.2337 4.3820 2.8185 3.1883 1.1020 1.7789 1.7765 2.1863 2.5337 3.0890 2.5791
C15 3.1811 2.9102 4.1779 3.5583 3.7723 4.5026 2.5807 2.7757 1.5329 2.1781 1.5323 2.1907 2.1866 2.1863 1.1053 1.1040 2.1692
H16 3.5033 3.1428 4.3268 4.1529 4.0405 4.6548 2.7898 2.5244 2.1657 3.0862 2.1672 2.5134 3.0926 2.5337 1.1053 1.7652 2.5381
H17 2.8797 2.3128 3.8887 3.1769 4.1659 4.7769 2.8546 3.1454 2.1733 2.5223 2.1632 2.5061 2.5327 3.0890 1.1040 1.7652 3.0845
H18 3.4782 3.8762 4.2967 3.7562 2.4853 3.3978 2.1334 2.4939 1.1037 1.7681 2.7653 3.7831 3.1175 2.5791 2.1692 2.5381 3.0845
Maximum atom distance is 6.6535Å between atoms H6 and H12.
picture of 2-Pentanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 O5 110.706 C1 C7 C9 113.723
O5 C7 C9 105.609 C7 C9 C15 114.835
C9 C15 C11 112.692
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C7 H8 108.833 H2 C1 H3 107.234
H2 C1 H4 108.755 H2 C1 C7 111.929
H3 C1 H4 108.084 H3 C1 C7 110.708
H4 C1 C7 110.006 O5 C7 H8 109.668
H6 O5 C7 106.873 C7 C9 H10 108.289
C7 C9 H18 107.094 H8 C7 C9 108.205
C9 C15 H16 109.282 C9 C15 H17 109.947
H10 C9 C15 110.255 H10 C9 H18 106.346
C11 C15 H16 109.436 C11 C15 H17 109.200
H12 C11 H13 107.668 H12 C11 H14 107.716
H12 C11 C15 111.551 H13 C11 H14 107.424
H13 C11 C15 111.155 H14 C11 C15 111.135
C15 C9 H18 109.642 H16 C15 H17 106.066

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