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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

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8412 -2.0577 0.0000   -1.3882 1.7362 0.0000
C2 -0.3475 -1.1312 0.0000   -1.1574 0.2469 0.0000
C3 0.0000 0.3546 0.0000   0.3097 -0.1726 0.0000
C4 -1.2388 1.2522 0.0000   0.4910 -1.6916 0.0000
C5 -0.8873 2.7399 0.0000   1.9617 -2.1086 0.0000
O6 1.9957 -1.6973 0.0000   -0.5115 2.5694 0.0000
H7 0.6015 -3.1420 0.0000   -2.4521 2.0545 0.0000
H8 -0.9614 -1.3984 0.8728   -1.6895 -0.1593 0.8728
H9 -0.9614 -1.3984 -0.8728   -1.6895 -0.1593 -0.8728
H10 0.6213 0.5791 -0.8746   0.8083 0.2609 -0.8746
H11 0.6213 0.5791 0.8746   0.8083 0.2609 0.8746
H12 -1.8559 1.0217 0.8785   -0.0107 -2.1185 0.8785
H13 -1.8559 1.0217 -0.8785   -0.0107 -2.1185 -0.8785
H14 -1.7863 3.3638 0.0000   2.0692 -3.1975 0.0000
H15 -0.2966 3.0025 -0.8842   2.4786 -1.7203 -0.8842
H16 -0.2966 3.0025 0.8842   2.4786 -1.7203 0.8842
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5071 2.5547 3.9092 5.0995 1.2095 1.1105 2.1085 2.1085 2.7868 2.7868 4.1867 4.1867 6.0246 5.2614 5.2614
C2 1.5071 1.5259 2.5446 3.9086 2.4106 2.2235 1.1000 1.1000 2.1515 2.1515 2.7716 2.7716 4.7196 4.2275 4.2275
C3 2.5547 1.5259 1.5299 2.5451 2.8623 3.5479 2.1815 2.1815 1.0960 1.0960 2.1590 2.1590 3.4994 2.8074 2.8074
C4 3.9092 2.5446 1.5299 1.5287 4.3774 4.7640 2.8044 2.8044 2.1628 2.1628 1.0980 1.0980 2.1814 2.1755 2.1755
C5 5.0995 3.9086 2.5451 1.5287 5.2915 6.0674 4.2301 4.2301 2.7766 2.7766 2.1592 2.1592 1.0942 1.0953 1.0953
O6 1.2095 2.4106 2.8623 4.3774 5.2915 2.0077 3.0976 3.0976 2.7993 2.7993 4.7957 4.7957 6.3180 5.3032 5.3032
H7 1.1105 2.2235 3.5479 4.7640 6.0674 2.0077 2.4989 2.4989 3.8226 3.8226 4.9139 4.9139 6.9301 6.2724 6.2724
H8 2.1085 1.1000 2.1815 2.8044 4.2301 3.0976 2.4989 1.7457 3.0772 2.5329 2.5801 3.1184 4.9113 4.7851 4.4509
H9 2.1085 1.1000 2.1815 2.8044 4.2301 3.0976 2.4989 1.7457 2.5329 3.0772 3.1184 2.5801 4.9113 4.4509 4.7851
H10 2.7868 2.1515 1.0960 2.1628 2.7766 2.7993 3.8226 3.0772 2.5329 1.7491 3.0668 2.5164 3.7835 2.5914 3.1318
H11 2.7868 2.1515 1.0960 2.1628 2.7766 2.7993 3.8226 2.5329 3.0772 1.7491 2.5164 3.0668 3.7835 3.1318 2.5914
H12 4.1867 2.7716 2.1590 1.0980 2.1592 4.7957 4.9139 2.5801 3.1184 3.0668 2.5164 1.7570 2.5024 3.0761 2.5209
H13 4.1867 2.7716 2.1590 1.0980 2.1592 4.7957 4.9139 3.1184 2.5801 2.5164 3.0668 1.7570 2.5024 2.5209 3.0761
H14 6.0246 4.7196 3.4994 2.1814 1.0942 6.3180 6.9301 4.9113 4.9113 3.7835 3.7835 2.5024 2.5024 1.7696 1.7696
H15 5.2614 4.2275 2.8074 2.1755 1.0953 5.3032 6.2724 4.7851 4.4509 2.5914 3.1318 3.0761 2.5209 1.7696 1.7683
H16 5.2614 4.2275 2.8074 2.1755 1.0953 5.3032 6.2724 4.4509 4.7851 3.1318 2.5914 2.5209 3.0761 1.7696 1.7683
Maximum atom distance is 6.9301Å 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 114.768 C2 C1 O6 124.728
C2 C3 C4 112.762 C3 C4 C5 112.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.906 C1 C2 H9 106.906
C2 C1 H7 115.469 C2 C3 H10 109.184
C2 C3 H11 109.184 C3 C2 H8 111.323
C3 C2 H9 111.323 C3 C4 H12 109.382
C3 C4 H13 109.382 C4 C3 H10 109.802
C4 C3 H11 109.802 C4 C5 H14 111.467
C4 C5 H15 110.935 C4 C5 H16 110.935
C5 C4 H12 109.485 C5 C4 H13 109.485
O6 C1 H7 119.803 H8 C2 H9 105.022
H10 C3 H11 105.869 H12 C4 H13 106.271
H14 C5 H15 107.845 H14 C5 H16 107.845
H15 C5 H16 107.653

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