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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7571 -2.0982 0.0000   -1.4804 1.6685 0.0000
C2 -0.4389 -1.1538 0.0000   -1.2232 0.1665 0.0000
C3 0.0000 0.3256 0.0000   0.2860 -0.1558 0.0000
C4 -1.2005 1.3018 0.0000   0.5690 -1.6770 0.0000
C5 -0.7378 2.7810 0.0000   2.0894 -1.9781 0.0000
O6 1.9476 -1.7126 0.0000   -0.5723 2.5295 0.0000
H7 0.5005 -3.1728 0.0000   -2.5469 1.9571 0.0000
H8 -1.0563 -1.3752 0.8829   -1.7129 -0.2699 0.8829
H9 -1.0563 -1.3752 -0.8829   -1.7129 -0.2699 -0.8829
H10 0.6264 0.5129 -0.8802   0.7500 0.3048 -0.8802
H11 0.6264 0.5129 0.8802   0.7500 0.3048 0.8802
H12 -1.8222 1.1108 0.8844   0.1039 -2.1315 0.8844
H13 -1.8222 1.1108 -0.8844   0.1039 -2.1315 -0.8844
H14 -1.5959 3.4616 0.0000   2.2766 -3.0573 0.0000
H15 -0.1305 2.9878 -0.8881   2.5614 -1.5437 -0.8881
H16 -0.1305 2.9878 0.8881   2.5614 -1.5437 0.8881
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5239 2.5393 3.9233 5.1031 1.2514 1.1049 2.1426 2.1426 2.7585 2.7585 4.2110 4.2110 6.0372 5.2386 5.2386
C2 1.5239 1.5431 2.5710 3.9462 2.4510 2.2268 1.0999 1.0999 2.1651 2.1651 2.7972 2.7972 4.7583 4.2469 4.2469
C3 2.5393 1.5431 1.5473 2.5638 2.8191 3.5340 2.1882 2.1882 1.0965 1.0965 2.1723 2.1723 3.5187 2.8094 2.8094
C4 3.9233 2.5710 1.5473 1.5499 4.3586 4.7870 2.8225 2.8225 2.1760 2.1760 1.0977 1.0977 2.1957 2.1854 2.1854
C5 5.1031 3.9462 2.5638 1.5499 5.2348 6.0812 4.2609 4.2609 2.7893 2.7893 2.1789 2.1789 1.0953 1.0955 1.0955
O6 1.2514 2.4510 2.8191 4.3586 5.2348 2.0559 3.1492 3.1492 2.7337 2.7337 4.7922 4.7922 6.2713 5.2154 5.2154
H7 1.1049 2.2268 3.5340 4.7870 6.0812 2.0559 2.5367 2.5367 3.7914 3.7914 4.9524 4.9524 6.9578 6.2561 6.2561
H8 2.1426 1.0999 2.1882 2.8225 4.2609 3.1492 2.5367 1.7659 3.0831 2.5291 2.6013 3.1448 4.9463 4.7988 4.4601
H9 2.1426 1.0999 2.1882 2.8225 4.2609 3.1492 2.5367 1.7659 2.5291 3.0831 3.1448 2.6013 4.9463 4.4601 4.7988
H10 2.7585 2.1651 1.0965 2.1760 2.7893 2.7337 3.7914 3.0831 2.5291 1.7605 3.0768 2.5205 3.7959 2.5880 3.1344
H11 2.7585 2.1651 1.0965 2.1760 2.7893 2.7337 3.7914 2.5291 3.0831 1.7605 2.5205 3.0768 3.7959 3.1344 2.5880
H12 4.2110 2.7972 2.1723 1.0977 2.1789 4.7922 4.9524 2.6013 3.1448 3.0768 2.5205 1.7687 2.5219 3.0865 2.5268
H13 4.2110 2.7972 2.1723 1.0977 2.1789 4.7922 4.9524 3.1448 2.6013 2.5205 3.0768 1.7687 2.5219 2.5268 3.0865
H14 6.0372 4.7583 3.5187 2.1957 1.0953 6.2713 6.9578 4.9463 4.9463 3.7959 3.7959 2.5219 2.5219 1.7778 1.7778
H15 5.2386 4.2469 2.8094 2.1854 1.0955 5.2154 6.2561 4.7988 4.4601 2.5880 3.1344 3.0865 2.5268 1.7778 1.7761
H16 5.2386 4.2469 2.8094 2.1854 1.0955 5.2154 6.2561 4.4601 4.7988 3.1344 2.5880 2.5268 3.0865 1.7778 1.7761
Maximum atom distance is 6.9578Å 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 111.773 C2 C1 O6 123.757
C2 C3 C4 112.593 C3 C4 C5 111.743
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.413 C1 C2 H9 108.413
C2 C1 H7 114.863 C2 C3 H10 109.039
C2 C3 H11 109.039 C3 C2 H8 110.647
C3 C2 H9 110.647 C3 C4 H12 109.245
C3 C4 H13 109.245 C4 C3 H10 109.603
C4 C3 H11 109.603 C4 C5 H14 111.046
C4 C5 H15 110.219 C4 C5 H16 110.219
C5 C4 H12 109.582 C5 C4 H13 109.582
O6 C1 H7 121.380 H8 C2 H9 106.779
H10 C3 H11 106.793 H12 C4 H13 107.340
H14 C5 H15 108.484 H14 C5 H16 108.484
H15 C5 H16 108.316

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