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Geometry for C5H10O (2-Pentanone) 1A C1

1910171554
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 INChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N

B1B95/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.7398 -0.2874 -0.0002   2.7461 -0.2190 -0.0024
C2 -1.3940 0.4227 0.0007   1.3830 0.4573 0.0004
C3 -0.2222 -0.5439 -0.0004   0.2357 -0.5382 -0.0013
C4 1.1276 0.1435 -0.0002   -1.1309 0.1154 0.0008
C5 2.3426 -0.7547 0.0002   -2.3231 -0.8129 0.0008
O6 1.2268 1.3465 -0.0003   -1.2601 1.3155 0.0023
H7 -3.5648 0.4281 0.0007   3.5530 0.5169 -0.0011
H8 -2.8537 -0.9234 -0.8826   2.8753 -0.8507 -0.8858
H9 -2.8538 -0.9255 0.8807   2.8766 -0.8552 0.8776
H10 -1.3096 1.0799 -0.8687   1.2816 1.1134 -0.8681
H11 -1.3096 1.0780 0.8716   1.2829 1.1091 0.8722
H12 -0.2618 -1.2141 0.8682   0.2926 -1.2083 0.8664
H13 -0.2622 -1.2125 -0.8702   0.2918 -1.2044 -0.8720
H14 3.2483 -0.1509 -0.0019   -3.2435 -0.2319 0.0001
H15 2.3345 -1.4045 0.8796   -2.2981 -1.4635 0.8792
H16 2.3327 -1.4085 -0.8761   -2.2974 -1.4651 -0.8765
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5217 2.5307 3.8914 5.1039 4.2900 1.0920 1.0937 1.0937 2.1609 2.1609 2.7845 2.7841 5.9897 5.2698 5.2683
C2 1.5217 1.5190 2.5370 3.9177 2.7789 2.1708 2.1732 2.1732 1.0931 1.0931 2.1710 2.1710 4.6776 4.2441 4.2439
C3 2.5307 1.5190 1.5148 2.5735 2.3819 3.4810 2.8013 2.8013 2.1385 2.1385 1.0978 1.0978 3.4927 2.8375 2.8358
C4 3.8914 2.5370 1.5148 1.5110 1.2071 4.7010 4.2152 4.2155 2.7515 2.7520 2.1279 2.1278 2.1410 2.1511 2.1514
C5 5.1039 3.9177 2.5735 1.5110 2.3791 6.0246 5.2735 5.2733 4.1784 4.1782 2.7834 2.7843 1.0885 1.0935 1.0934
O6 4.2900 2.7789 2.3819 1.2071 2.3791 4.8788 4.7521 4.7529 2.6941 2.6956 3.0866 3.0859 2.5157 3.0935 3.0952
H7 1.0920 2.1708 3.4810 4.7010 6.0246 4.8788 1.7641 1.7642 2.5033 2.5033 3.7893 3.7890 6.8376 6.2396 6.2388
H8 1.0937 2.1732 2.8013 4.2152 5.2735 4.7521 1.7641 1.7633 2.5294 3.0768 3.1413 2.6076 6.2135 5.5004 5.2091
H9 1.0937 2.1732 2.8013 4.2155 5.2733 4.7529 1.7642 1.7633 3.0768 2.5295 2.6080 3.1407 6.2141 5.2103 5.4972
H10 2.1609 1.0931 2.1385 2.7515 4.1784 2.6941 2.5033 2.5294 3.0768 1.7402 3.0622 2.5203 4.8000 4.7443 4.4112
H11 2.1609 1.0931 2.1385 2.7520 4.1782 2.6956 2.5033 3.0768 2.5295 1.7402 2.5202 3.0622 4.8008 4.4094 4.7438
H12 2.7845 2.1710 1.0978 2.1279 2.7834 3.0866 3.7893 3.1413 2.6080 3.0622 2.5202 1.7384 3.7694 2.6033 3.1324
H13 2.7841 2.1710 1.0978 2.1278 2.7843 3.0859 3.7890 2.6076 3.1407 2.5203 3.0622 1.7384 3.7689 3.1371 2.6023
H14 5.9897 4.6776 3.4927 2.1410 1.0885 2.5157 6.8376 6.2135 6.2141 4.8000 4.8008 3.7694 3.7689 1.7843 1.7844
H15 5.2698 4.2441 2.8375 2.1511 1.0935 3.0935 6.2396 5.5004 5.2103 4.7443 4.4094 2.6033 3.1371 1.7843 1.7557
H16 5.2683 4.2439 2.8358 2.1514 1.0934 3.0952 6.2388 5.2091 5.4972 4.4112 4.7438 3.1324 2.6023 1.7844 1.7557
Maximum atom distance is 6.8376Å between atoms H7 and H14.
picture of 2-Pentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.665 C2 C3 C4 113.494
C3 C4 C5 116.536 C3 C4 O6 121.704
C5 C4 O6 121.760
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.394 C1 C2 H11 110.393
C2 C1 H7 111.244 C2 C1 H8 111.341
C2 C1 H9 111.343 C2 C3 H12 111.104
C2 C3 H13 111.098 C3 C2 H10 108.810
C3 C2 H11 108.813 C4 C3 H12 108.006
C4 C3 H13 107.999 C4 C5 H14 109.835
C4 C5 H15 110.336 C4 C5 H16 110.362
H7 C1 H8 107.634 H7 C1 H9 107.635
H8 C1 H9 107.447 H10 C2 H11 105.496
H12 C3 H13 104.700 H14 C5 H15 109.721
H14 C5 H16 109.736 H15 C5 H16 106.804

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