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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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8644 -2.0440 0.0000   -1.3788 1.7389 0.0000
C2 -0.3380 -1.1362 0.0000   -1.1591 0.2485 0.0000
C3 0.0000 0.3510 0.0000   0.3080 -0.1684 0.0000
C4 -1.2447 1.2390 0.0000   0.4900 -1.6865 0.0000
C5 -0.9077 2.7290 0.0000   1.9591 -2.1056 0.0000
O6 1.9944 -1.6761 0.0000   -0.5139 2.5540 0.0000
H7 0.6333 -3.1172 0.0000   -2.4313 2.0510 0.0000
H8 -0.9431 -1.4037 0.8667   -1.6840 -0.1542 0.8667
H9 -0.9431 -1.4037 -0.8667   -1.6840 -0.1542 -0.8667
H10 0.6135 0.5760 -0.8677   0.7996 0.2620 -0.8677
H11 0.6135 0.5760 0.8677   0.7996 0.2620 0.8677
H12 -1.8558 1.0078 0.8708   -0.0060 -2.1118 0.8708
H13 -1.8558 1.0078 -0.8708   -0.0060 -2.1118 -0.8708
H14 -1.8084 3.3350 0.0000   2.0587 -3.1866 0.0000
H15 -0.3263 2.9989 -0.8770   2.4748 -1.7249 -0.8770
H16 -0.3263 2.9989 0.8770   2.4748 -1.7249 0.8770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5066 2.5462 3.9021 5.0914 1.1884 1.0978 2.1044 2.1044 2.7713 2.7713 4.1798 4.1798 6.0064 5.2552 5.2552
C2 1.5066 1.5251 2.5424 3.9070 2.3941 2.2063 1.0904 1.0904 2.1424 2.1424 2.7675 2.7675 4.7068 4.2271 4.2271
C3 2.5462 1.5251 1.5290 2.5454 2.8437 3.5255 2.1724 2.1724 1.0862 1.0862 2.1526 2.1526 3.4892 2.8084 2.8084
C4 3.9021 2.5424 1.5290 1.5277 4.3577 4.7438 2.7975 2.7975 2.1553 2.1553 1.0887 1.0887 2.1705 2.1702 2.1702
C5 5.0914 3.9070 2.5454 1.5277 5.2752 6.0459 4.2228 4.2228 2.7754 2.7754 2.1494 2.1494 1.0856 1.0863 1.0863
O6 1.1884 2.3941 2.8437 4.3577 5.2752 1.9823 3.0748 3.0748 2.7806 2.7806 4.7734 4.7734 6.2906 5.2925 5.2925
H7 1.0978 2.2063 3.5255 4.7438 6.0459 1.9823 2.4844 2.4844 3.7938 3.7938 4.8958 4.8958 6.8987 6.2527 6.2527
H8 2.1044 1.0904 2.1724 2.7975 4.2228 3.0748 2.4844 1.7335 3.0578 2.5183 2.5784 3.1092 4.8944 4.7753 4.4456
H9 2.1044 1.0904 2.1724 2.7975 4.2228 3.0748 2.4844 1.7335 2.5183 3.0578 3.1092 2.5784 4.8944 4.4456 4.7753
H10 2.7713 2.1424 1.0862 2.1553 2.7754 2.7806 3.7938 3.0578 2.5183 1.7354 3.0506 2.5067 3.7724 2.5988 3.1301
H11 2.7713 2.1424 1.0862 2.1553 2.7754 2.7806 3.7938 2.5183 3.0578 1.7354 2.5067 3.0506 3.7724 3.1301 2.5988
H12 4.1798 2.7675 2.1526 1.0887 2.1494 4.7734 4.8958 2.5784 3.1092 3.0506 2.5067 1.7416 2.4852 3.0592 2.5108
H13 4.1798 2.7675 2.1526 1.0887 2.1494 4.7734 4.8958 3.1092 2.5784 2.5067 3.0506 1.7416 2.4852 2.5108 3.0592
H14 6.0064 4.7068 3.4892 2.1705 1.0856 6.2906 6.8987 4.8944 4.8944 3.7724 3.7724 2.4852 2.4852 1.7547 1.7547
H15 5.2552 4.2271 2.8084 2.1702 1.0863 5.2925 6.2527 4.7753 4.4456 2.5988 3.1301 3.0592 2.5108 1.7547 1.7540
H16 5.2552 4.2271 2.8084 2.1702 1.0863 5.2925 6.2527 4.4456 4.7753 3.1301 2.5988 2.5108 3.0592 1.7547 1.7540
Maximum atom distance is 6.8987Å 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 114.246 C2 C1 O6 124.915
C2 C3 C4 112.701 C3 C4 C5 112.762
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.166 C1 C2 H9 107.166
C2 C1 H7 114.898 C2 C3 H10 109.096
C2 C3 H11 109.096 C3 C2 H8 111.234
C3 C2 H9 111.234 C3 C4 H12 109.487
C3 C4 H13 109.487 C4 C3 H10 109.844
C4 C3 H11 109.844 C4 C5 H14 111.187
C4 C5 H15 111.124 C4 C5 H16 111.124
C5 C4 H12 109.328 C5 C4 H13 109.328
O6 C1 H7 120.188 H8 C2 H9 105.291
H10 C3 H11 106.036 H12 C4 H13 106.238
H14 C5 H15 107.785 H14 C5 H16 107.785
H15 C5 H16 107.670

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