return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H10O (Pentanal) 1A' C1

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

MP2=FULL/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7990 -2.0505 0.0000   -1.4098 1.6899 0.0000
C2 -0.3823 -1.1262 0.0000   -1.1708 0.2091 0.0000
C3 0.0000 0.3405 0.0000   0.2982 -0.1644 0.0000
C4 -1.2117 1.2585 0.0000   0.5169 -1.6687 0.0000
C5 -0.8138 2.7263 0.0000   1.9944 -2.0291 0.0000
O6 1.9534 -1.6863 0.0000   -0.5334 2.5249 0.0000
H7 0.5485 -3.1300 0.0000   -2.4760 1.9918 0.0000
H8 -0.9962 -1.3803 0.8704   -1.6897 -0.2059 0.8704
H9 -0.9962 -1.3803 -0.8704   -1.6897 -0.2059 -0.8704
H10 0.6244 0.5469 -0.8709   0.7804 0.2827 -0.8709
H11 0.6244 0.5469 0.8709   0.7804 0.2827 0.8709
H12 -1.8298 1.0433 0.8747   0.0299 -2.1061 0.8747
H13 -1.8298 1.0433 -0.8747   0.0299 -2.1061 -0.8747
H14 -1.6861 3.3783 0.0000   2.1441 -3.1078 0.0000
H15 -0.2171 2.9658 -0.8797   2.4922 -1.6223 -0.8797
H16 -0.2171 2.9658 0.8797   2.4922 -1.6223 0.8797
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5000 2.5211 3.8720 5.0418 1.2105 1.1082 2.1047 2.1047 2.7451 2.7451 4.1530 4.1530 5.9706 5.1933 5.1933
C2 1.5000 1.5158 2.5248 3.8766 2.4020 2.2094 1.0950 1.0950 2.1380 2.1380 2.7508 2.7508 4.6894 4.1888 4.1888
C3 2.5211 1.5158 1.5201 2.5207 2.8150 3.5136 2.1705 2.1705 1.0913 1.0913 2.1464 2.1464 3.4743 2.7772 2.7772
C4 3.8720 2.5248 1.5201 1.5208 4.3232 4.7283 2.7869 2.7869 2.1531 2.1531 1.0925 1.0925 2.1723 2.1629 2.1629
C5 5.0418 3.8766 2.5207 1.5208 5.2086 6.0127 4.2018 4.2018 2.7526 2.7526 2.1518 2.1518 1.0890 1.0896 1.0896
O6 1.2105 2.4020 2.8150 4.3232 5.2086 2.0145 3.0906 3.0906 2.7408 2.7408 4.7465 4.7465 6.2367 5.2084 5.2084
H7 1.1082 2.2094 3.5136 4.7283 6.0127 2.0145 2.4911 2.4911 3.7794 3.7794 4.8824 4.8824 6.8813 6.2064 6.2064
H8 2.1047 1.0950 2.1705 2.7869 4.2018 3.0906 2.4911 1.7408 3.0615 2.5180 2.5629 3.1006 4.8865 4.7495 4.4154
H9 2.1047 1.0950 2.1705 2.7869 4.2018 3.0906 2.4911 1.7408 2.5180 3.0615 3.1006 2.5629 4.8865 4.4154 4.7495
H10 2.7451 2.1380 1.0913 2.1531 2.7526 2.7408 3.7794 3.0615 2.5180 1.7419 3.0523 2.5039 3.7569 2.5612 3.1023
H11 2.7451 2.1380 1.0913 2.1531 2.7526 2.7408 3.7794 2.5180 3.0615 1.7419 2.5039 3.0523 3.7569 3.1023 2.5612
H12 4.1530 2.7508 2.1464 1.0925 2.1518 4.7465 4.8824 2.5629 3.1006 3.0523 2.5039 1.7493 2.4976 3.0618 2.5094
H13 4.1530 2.7508 2.1464 1.0925 2.1518 4.7465 4.8824 3.1006 2.5629 2.5039 3.0523 1.7493 2.4976 2.5094 3.0618
H14 5.9706 4.6894 3.4743 2.1723 1.0890 6.2367 6.8813 4.8865 4.8865 3.7569 3.7569 2.4976 2.4976 1.7612 1.7612
H15 5.1933 4.1888 2.7772 2.1629 1.0896 5.2084 6.2064 4.7495 4.4154 2.5612 3.1023 3.0618 2.5094 1.7612 1.7594
H16 5.1933 4.1888 2.7772 2.1629 1.0896 5.2084 6.2064 4.4154 4.7495 3.1023 2.5612 2.5094 3.0618 1.7612 1.7594
Maximum atom distance is 6.8813Å 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 113.431 C2 C1 O6 124.450
C2 C3 C4 112.538 C3 C4 C5 111.980
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.375 C1 C2 H9 107.375
C2 C1 H7 114.973 C2 C3 H10 109.102
C2 C3 H11 109.102 C3 C2 H8 111.462
C3 C2 H9 111.462 C3 C4 H12 109.396
C3 C4 H13 109.396 C4 C3 H10 109.992
C4 C3 H11 109.992 C4 C5 H14 111.612
C4 C5 H15 110.818 C4 C5 H16 110.818
C5 C4 H12 109.764 C5 C4 H13 109.764
O6 C1 H7 120.576 H8 C2 H9 105.289
H10 C3 H11 105.892 H12 C4 H13 106.381
H14 C5 H15 107.879 H14 C5 H16 107.879
H15 C5 H16 107.678

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