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Geometry for C5H10O (Pentanal) 1A' C1

1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N

HF/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8774 -2.0371 0.0000   -1.3236 1.7798 0.0000
C2 -0.3251 -1.1313 0.0000   -1.1419 0.2853 0.0000
C3 0.0000 0.3571 0.0000   0.3090 -0.1789 0.0000
C4 -1.2523 1.2306 0.0000   0.4377 -1.7003 0.0000
C5 -0.9313 2.7220 0.0000   1.8893 -2.1695 0.0000
O6 2.0043 -1.6759 0.0000   -0.4464 2.5742 0.0000
H7 0.6497 -3.1098 0.0000   -2.3661 2.1201 0.0000
H8 -0.9261 -1.4031 0.8665   -1.6783 -0.0987 0.8665
H9 -0.9261 -1.4031 -0.8665   -1.6783 -0.0987 -0.8665
H10 0.6094 0.5887 -0.8671   0.8148 0.2325 -0.8671
H11 0.6094 0.5887 0.8671   0.8148 0.2325 0.8671
H12 -1.8593 0.9936 0.8706   -0.0714 -2.1069 0.8706
H13 -1.8593 0.9936 -0.8706   -0.0714 -2.1069 -0.8706
H14 -1.8378 3.3175 0.0000   1.9507 -3.2525 0.0000
H15 -0.3532 2.9966 -0.8765   2.4166 -1.8068 -0.8765
H16 -0.3532 2.9966 0.8765   2.4166 -1.8068 0.8765
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5055 2.5499 3.9004 5.0912 1.1834 1.0966 2.0989 2.0989 2.7782 2.7782 4.1752 4.1752 6.0037 5.2556 5.2556
C2 1.5055 1.5234 2.5373 3.9006 2.3922 2.2056 1.0890 1.0890 2.1409 2.1409 2.7616 2.7616 4.6990 4.2200 4.2200
C3 2.5499 1.5234 1.5268 2.5417 2.8548 3.5272 2.1695 2.1695 1.0848 1.0848 2.1494 2.1494 3.4845 2.8036 2.8036
C4 3.9004 2.5373 1.5268 1.5256 4.3649 4.7388 2.7916 2.7916 2.1517 2.1517 1.0874 1.0874 2.1676 2.1670 2.1670
C5 5.0912 3.9006 2.5417 1.5256 5.2876 6.0423 4.2151 4.2151 2.7706 2.7706 2.1462 2.1462 1.0847 1.0854 1.0854
O6 1.1834 2.3922 2.8548 4.3649 5.2876 1.9726 3.0680 3.0680 2.7975 2.7975 4.7761 4.7761 6.3005 5.3064 5.3064
H7 1.0966 2.2056 3.5272 4.7388 6.0423 1.9726 2.4793 2.4793 3.7990 3.7990 4.8878 4.8878 6.8919 6.2500 6.2500
H8 2.0989 1.0890 2.1695 2.7916 4.2151 3.0680 2.4793 1.7330 3.0546 2.5150 2.5719 3.1036 4.8853 4.7670 4.4369
H9 2.0989 1.0890 2.1695 2.7916 4.2151 3.0680 2.4793 1.7330 2.5150 3.0546 3.1036 2.5719 4.8853 4.4369 4.7670
H10 2.7782 2.1409 1.0848 2.1517 2.7706 2.7975 3.7990 3.0546 2.5150 1.7343 3.0459 2.5016 3.7666 2.5932 3.1249
H11 2.7782 2.1409 1.0848 2.1517 2.7706 2.7975 3.7990 2.5150 3.0546 1.7343 2.5016 3.0459 3.7666 3.1249 2.5932
H12 4.1752 2.7616 2.1494 1.0874 2.1462 4.7761 4.8878 2.5719 3.1036 3.0459 2.5016 1.7411 2.4817 3.0550 2.5061
H13 4.1752 2.7616 2.1494 1.0874 2.1462 4.7761 4.8878 3.1036 2.5719 2.5016 3.0459 1.7411 2.4817 2.5061 3.0550
H14 6.0037 4.6990 3.4845 2.1676 1.0847 6.3005 6.8919 4.8853 4.8853 3.7666 3.7666 2.4817 2.4817 1.7537 1.7537
H15 5.2556 4.2200 2.8036 2.1670 1.0854 5.3064 6.2500 4.7670 4.4369 2.5932 3.1249 3.0550 2.5061 1.7537 1.7531
H16 5.2556 4.2200 2.8036 2.1670 1.0854 5.3064 6.2500 4.4369 4.7670 3.1249 2.5932 2.5061 3.0550 1.7537 1.7531
Maximum atom distance is 6.8919Å between atoms H7 and H14.
picture of Pentanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 114.670 C2 C1 O6 125.235
C2 C3 C4 112.575 C3 C4 C5 112.750
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.897 C1 C2 H9 106.897
C2 C1 H7 115.007 C2 C3 H10 109.175
C2 C3 H11 109.175 C3 C2 H8 111.201
C3 C2 H9 111.201 C3 C4 H12 109.462
C3 C4 H13 109.462 C4 C3 H10 109.789
C4 C3 H11 109.789 C4 C5 H14 111.158
C4 C5 H15 111.067 C4 C5 H16 111.067
C5 C4 H12 109.298 C5 C4 H13 109.298
O6 C1 H7 119.758 H8 C2 H9 105.434
H10 C3 H11 106.129 H12 C4 H13 106.369
H14 C5 H15 107.833 H14 C5 H16 107.833
H15 C5 H16 107.726

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