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Geometry for C5H12O (1-Pentanol) 1A' CS

1910171554
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 INChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3104 -2.7831 0.0000   -3.0638 -0.2764 0.0000
H2 2.1659 -3.1705 0.0000   -3.8305 0.2659 0.0000
C3 1.4132 -1.3838 0.0000   -1.9084 0.5198 0.0000
H4 1.9595 -1.0424 0.8786   -1.8900 1.1637 0.8786
H5 1.9595 -1.0424 -0.8786   -1.8900 1.1637 -0.8786
C6 0.0129 -0.8042 0.0000   -0.7004 -0.3955 0.0000
H7 -0.5140 -1.1846 -0.8707   -0.7622 -1.0424 -0.8707
H8 -0.5140 -1.1846 0.8707   -0.7622 -1.0424 0.8707
C9 0.0000 0.7233 0.0000   0.6241 0.3657 0.0000
H10 0.5406 1.0928 0.8702   0.6695 1.0189 0.8702
H11 0.5406 1.0928 -0.8702   0.6695 1.0189 -0.8702
C12 -1.4106 1.3116 0.0000   1.8448 -0.5540 0.0000
H13 -1.9528 0.9461 0.8692   1.8036 -1.2066 0.8692
H14 -1.9528 0.9461 -0.8692   1.8036 -1.2066 -0.8692
C15 -1.4224 2.8384 0.0000   3.1680 0.2077 0.0000
H16 -0.9191 3.2370 0.8761   3.2576 0.8434 0.8761
H17 -0.9191 3.2370 -0.8761   3.2576 0.8434 -0.8761
H18 -2.4361 3.2261 0.0000   4.0151 -0.4709 0.0000
Atom - Atom Distances (Å)
  O1 H2 C3 H4 H5 C6 H7 H8 C9 H10 H11 C12 H13 H14 C15 H16 H17 H18
O1 0.9391 1.4031 2.0550 2.0550 2.3664 2.5772 2.5772 3.7433 4.0463 4.0463 4.9164 5.0311 5.0311 6.2506 6.4792 6.4792 7.0815
H2 0.9391 1.9387 2.3115 2.3115 3.1992 3.4473 3.4473 4.4556 4.6448 4.6448 5.7342 5.8878 5.8878 6.9987 7.1653 7.1653 7.8800
C3 1.4031 1.9387 1.0894 1.0894 1.5156 2.1242 2.1242 2.5372 2.7663 2.7663 3.9038 4.1851 4.1851 5.0861 5.2497 5.2497 6.0058
H4 2.0550 2.3115 1.0894 1.7571 2.1490 3.0329 2.4776 2.7802 2.5637 3.1033 4.2037 4.3887 4.7239 5.2221 5.1576 5.4479 6.1898
H5 2.0550 2.3115 1.0894 1.7571 2.1490 2.4776 3.0329 2.7802 3.1033 2.5637 4.2037 4.7239 4.3887 5.2221 5.4479 5.1576 6.1898
C6 2.3664 3.1992 1.5156 2.1490 2.1490 1.0865 1.0865 1.5276 2.1527 2.1527 2.5501 2.7719 2.7719 3.9152 4.2388 4.2388 4.7161
H7 2.5772 3.4473 2.1242 3.0329 2.4776 1.0865 1.7415 2.1593 3.0544 2.5097 2.7916 3.1045 2.5710 4.2152 4.7714 4.4401 4.8895
H8 2.5772 3.4473 2.1242 2.4776 3.0329 1.0865 1.7415 2.1593 2.5097 3.0544 2.7916 2.5710 3.1045 4.2152 4.4401 4.7714 4.8895
C9 3.7433 4.4556 2.5372 2.7802 2.7802 1.5276 2.1593 2.1593 1.0890 1.0890 1.5284 2.1491 2.1491 2.5489 2.8162 2.8162 3.4927
H10 4.0463 4.6448 2.7663 2.5637 3.1033 2.1527 3.0544 2.5097 1.0890 1.7404 2.1477 2.4978 3.0437 2.7673 2.5940 3.1270 3.7642
H11 4.0463 4.6448 2.7663 3.1033 2.5637 2.1527 2.5097 3.0544 1.0890 1.7404 2.1477 3.0437 2.4978 2.7673 3.1270 2.5940 3.7642
C12 4.9164 5.7342 3.9038 4.2037 4.2037 2.5501 2.7916 2.7916 1.5284 2.1477 2.1477 1.0877 1.0877 1.5268 2.1717 2.1717 2.1718
H13 5.0311 5.8878 4.1851 4.3887 4.7239 2.7719 3.1045 2.5710 2.1491 2.4978 3.0437 1.0877 1.7385 2.1488 2.5133 3.0599 2.4875
H14 5.0311 5.8878 4.1851 4.7239 4.3887 2.7719 2.5710 3.1045 2.1491 3.0437 2.4978 1.0877 1.7385 2.1488 3.0599 2.5133 2.4875
C15 6.2506 6.9987 5.0861 5.2221 5.2221 3.9152 4.2152 4.2152 2.5489 2.7673 2.7673 1.5268 2.1488 2.1488 1.0862 1.0862 1.0853
H16 6.4792 7.1653 5.2497 5.1576 5.4479 4.2388 4.7714 4.4401 2.8162 2.5940 3.1270 2.1717 2.5133 3.0599 1.0862 1.7523 1.7518
H17 6.4792 7.1653 5.2497 5.4479 5.1576 4.2388 4.4401 4.7714 2.8162 3.1270 2.5940 2.1717 3.0599 2.5133 1.0862 1.7523 1.7518
H18 7.0815 7.8800 6.0058 6.1898 6.1898 4.7161 4.8895 4.8895 3.4927 3.7642 3.7642 2.1718 2.4875 2.4875 1.0853 1.7518 1.7518
Maximum atom distance is 7.8800Å between atoms H2 and H18.
picture of 1-Pentanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 C6 108.282 C3 C6 C9 112.967
C6 C9 C12 113.123 C9 C12 C15 113.083
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H4 110.443 O1 C3 H5 110.443
H2 O1 C3 110.156 C3 C6 H7 108.312
C3 C6 H8 108.312 H4 C3 H5 107.502
H4 C3 C6 110.088 H5 C3 C6 110.088
C6 C9 H10 109.577 C6 C9 H11 109.577
H7 C6 H8 106.531 H7 C6 C9 110.242
H8 C6 C9 110.242 C9 C12 H13 109.311
C9 C12 H14 109.311 H10 C9 H11 106.075
H10 C9 C12 109.123 H11 C9 C12 109.123
C12 C15 H16 111.311 C12 C15 H17 111.311
C12 C15 H18 111.377 H13 C12 H14 106.097
H13 C12 C15 109.400 H14 C12 C15 109.400
H16 C15 H17 107.531 H16 C15 H18 107.555
H17 C15 H18 107.555

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