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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

TPSSh/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3123 -2.8033 0.0000   -1.7608 2.5456 0.0000
H2 2.2050 -3.1798 0.0000   -1.6363 3.5065 0.0000
C3 1.4252 -1.3847 0.0000   -0.4784 1.9286 0.0000
H4 1.9712 -1.0234 0.8882   0.1088 2.2183 0.8882
H5 1.9712 -1.0234 -0.8882   0.1088 2.2183 -0.8882
C6 0.0146 -0.8063 0.0000   -0.6892 0.4187 0.0000
H7 -0.5163 -1.1894 -0.8812   -1.2875 0.1530 -0.8812
H8 -0.5163 -1.1894 0.8812   -1.2875 0.1530 0.8812
C9 0.0000 0.7284 0.0000   0.6292 -0.3669 0.0000
H10 0.5441 1.1015 0.8801   1.2257 -0.0847 0.8801
H11 0.5441 1.1015 -0.8801   1.2257 -0.0847 -0.8801
C12 -1.4194 1.3151 0.0000   0.4212 -1.8886 0.0000
H13 -1.9637 0.9438 0.8792   -0.1737 -2.1718 0.8792
H14 -1.9637 0.9438 -0.8792   -0.1737 -2.1718 -0.8792
C15 -1.4324 2.8489 0.0000   1.7396 -2.6724 0.0000
H16 -0.9221 3.2473 0.8855   2.3409 -2.4322 0.8855
H17 -0.9221 3.2473 -0.8855   2.3409 -2.4322 -0.8855
H18 -2.4569 3.2385 0.0000   1.5602 -3.7536 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 0.9689 1.4230 2.0955 2.0955 2.3815 2.5932 2.5932 3.7676 4.0758 4.0758 4.9420 5.0543 5.0543 6.2833 6.5105 6.5105 7.1210
H2 0.9689 1.9571 2.3439 2.3439 3.2297 3.4848 3.4848 4.4873 4.6758 4.6758 5.7741 5.9292 5.9292 7.0410 7.2021 7.2021 7.9327
C3 1.4230 1.9571 1.1035 1.1035 1.5246 2.1410 2.1410 2.5488 2.7807 2.7807 3.9218 4.2047 4.2047 5.1077 5.2678 5.2678 6.0369
H4 2.0955 2.3439 1.1035 1.7764 2.1597 3.0571 2.4930 2.7826 2.5596 3.1110 4.2135 4.3992 4.7410 5.2314 5.1585 5.4549 6.2097
H5 2.0955 2.3439 1.1035 1.7764 2.1597 2.4930 3.0571 2.7826 3.1110 2.5596 4.2135 4.7410 4.3992 5.2314 5.4549 5.1585 6.2097
C6 2.3815 3.2297 1.5246 2.1597 2.1597 1.0977 1.0977 1.5348 2.1668 2.1668 2.5606 2.7838 2.7838 3.9312 4.2537 4.2537 4.7401
H7 2.5932 3.4848 2.1410 3.0571 2.4930 1.0977 1.7623 2.1728 3.0781 2.5244 2.8044 3.1216 2.5779 4.2336 4.7927 4.4552 4.9141
H8 2.5932 3.4848 2.1410 2.4930 3.0571 1.0977 1.7623 2.1728 2.5244 3.0781 2.8044 2.5779 3.1216 4.2336 4.4552 4.7927 4.9141
C9 3.7676 4.4873 2.5488 2.7826 2.7826 1.5348 2.1728 2.1728 1.1000 1.1000 1.5359 2.1623 2.1623 2.5589 2.8248 2.8248 3.5124
H10 4.0758 4.6758 2.7807 2.5596 3.1110 2.1668 3.0781 2.5244 1.1000 1.7602 2.1624 2.5128 3.0675 2.7811 2.5989 3.1419 3.7878
H11 4.0758 4.6758 2.7807 3.1110 2.5596 2.1668 2.5244 3.0781 1.1000 1.7602 2.1624 3.0675 2.5128 2.7811 3.1419 2.5989 3.7878
C12 4.9420 5.7741 3.9218 4.2135 4.2135 2.5606 2.8044 2.8044 1.5359 2.1624 2.1624 1.0987 1.0987 1.5338 2.1828 2.1828 2.1853
H13 5.0543 5.9292 4.2047 4.3992 4.7410 2.7838 3.1216 2.5779 2.1623 2.5128 3.0675 1.0987 1.7584 2.1643 2.5280 3.0830 2.5063
H14 5.0543 5.9292 4.2047 4.7410 4.3992 2.7838 2.5779 3.1216 2.1623 3.0675 2.5128 1.0987 1.7584 2.1643 3.0830 2.5280 2.5063
C15 6.2833 7.0410 5.1077 5.2314 5.2314 3.9312 4.2336 4.2336 2.5589 2.7811 2.7811 1.5338 2.1643 2.1643 1.0969 1.0969 1.0960
H16 6.5105 7.2021 5.2678 5.1585 5.4549 4.2537 4.7927 4.4552 2.8248 2.5989 3.1419 2.1828 2.5280 3.0830 1.0969 1.7710 1.7719
H17 6.5105 7.2021 5.2678 5.4549 5.1585 4.2537 4.4552 4.7927 2.8248 3.1419 2.5989 2.1828 3.0830 2.5280 1.0969 1.7710 1.7719
H18 7.1210 7.9327 6.0369 6.2097 6.2097 4.7401 4.9141 4.9141 3.5124 3.7878 3.7878 2.1853 2.5063 2.5063 1.0960 1.7719 1.7719
Maximum atom distance is 7.9327Å 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 107.746 C3 C6 C9 112.841
C6 C9 C12 113.002 C9 C12 C15 112.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H4 111.452 O1 C3 H5 111.452
H2 O1 C3 108.316 C3 C6 H7 108.366
C3 C6 H8 108.366 H4 C3 H5 107.204
H4 C3 C6 109.487 H5 C3 C6 109.487
C6 C9 H10 109.542 C6 C9 H11 109.542
H7 C6 H8 106.778 H7 C6 C9 110.141
H8 C6 C9 110.141 C9 C12 H13 109.192
C9 C12 H14 109.192 H10 C9 H11 106.287
H10 C9 C12 109.122 H11 C9 C12 109.122
C12 C15 H16 111.058 C12 C15 H17 111.058
C12 C15 H18 111.308 H13 C12 H14 106.304
H13 C12 C15 109.496 H14 C12 C15 109.496
H16 C15 H17 107.656 H16 C15 H18 107.798
H17 C15 H18 107.798

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