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Geometry for C5H10O (3-Pentanone) 1A1 C2V

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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2938   1.2938 0.0000 0.0000
C2 0.0000 0.0000 0.0731   0.0731 0.0000 0.0000
C3 0.0000 1.2944 -0.7316   -0.7316 0.0000 1.2944
C4 0.0000 -1.2944 -0.7316   -0.7316 0.0000 -1.2944
C5 0.0000 2.5541 0.1257   0.1257 0.0000 2.5541
C6 0.0000 -2.5541 0.1257   0.1257 0.0000 -2.5541
H7 0.8737 1.2680 -1.4059   -1.4059 0.8737 1.2680
H8 -0.8737 1.2680 -1.4059   -1.4059 -0.8737 1.2680
H9 -0.8737 -1.2680 -1.4059   -1.4059 -0.8737 -1.2680
H10 0.8737 -1.2680 -1.4059   -1.4059 0.8737 -1.2680
H11 0.0000 3.4552 -0.5020   -0.5020 0.0000 3.4552
H12 -0.8825 2.5845 0.7776   0.7776 -0.8825 2.5845
H13 0.8825 2.5845 0.7776   0.7776 0.8825 2.5845
H14 0.0000 -3.4552 -0.5020   -0.5020 0.0000 -3.4552
H15 0.8825 -2.5845 0.7776   0.7776 0.8825 -2.5845
H16 -0.8825 -2.5845 0.7776   0.7776 -0.8825 -2.5845
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2207 2.4037 2.4037 2.8086 2.8086 3.1080 3.1080 3.1080 3.1080 3.8940 2.7794 2.7794 3.8940 2.7794 2.7794
C2 1.2207 1.5242 1.5242 2.5547 2.5547 2.1351 2.1351 2.1351 2.1351 3.5027 2.8204 2.8204 3.5027 2.8204 2.8204
C3 2.4037 1.5242 2.5889 1.5237 3.9429 1.1040 1.1040 2.7901 2.7901 2.1729 2.1727 2.1727 4.7552 4.2547 4.2547
C4 2.4037 1.5242 2.5889 3.9429 1.5237 2.7901 2.7901 1.1040 1.1040 4.7552 4.2547 4.2547 2.1729 2.1727 2.1727
C5 2.8086 2.5547 1.5237 3.9429 5.1082 2.1825 2.1825 4.2093 4.2093 1.0982 1.0976 1.0976 6.0420 5.2545 5.2545
C6 2.8086 2.5547 3.9429 1.5237 5.1082 4.2093 4.2093 2.1825 2.1825 6.0420 5.2545 5.2545 1.0982 1.0976 1.0976
H7 3.1080 2.1351 1.1040 2.7901 2.1825 4.2093 1.7475 3.0798 2.5360 2.5227 3.0960 2.5497 4.8877 4.4283 4.7638
H8 3.1080 2.1351 1.1040 2.7901 2.1825 4.2093 1.7475 2.5360 3.0798 2.5227 2.5497 3.0960 4.8877 4.7638 4.4283
H9 3.1080 2.1351 2.7901 1.1040 4.2093 2.1825 3.0798 2.5360 1.7475 4.8877 4.4283 4.7638 2.5227 3.0960 2.5497
H10 3.1080 2.1351 2.7901 1.1040 4.2093 2.1825 2.5360 3.0798 1.7475 4.8877 4.7638 4.4283 2.5227 2.5497 3.0960
H11 3.8940 3.5027 2.1729 4.7552 1.0982 6.0420 2.5227 2.5227 4.8877 4.8877 1.7817 1.7817 6.9104 6.2365 6.2365
H12 2.7794 2.8204 2.1727 4.2547 1.0976 5.2545 3.0960 2.5497 4.4283 4.7638 1.7817 1.7649 6.2365 5.4620 5.1690
H13 2.7794 2.8204 2.1727 4.2547 1.0976 5.2545 2.5497 3.0960 4.7638 4.4283 1.7817 1.7649 6.2365 5.1690 5.4620
H14 3.8940 3.5027 4.7552 2.1729 6.0420 1.0982 4.8877 4.8877 2.5227 2.5227 6.9104 6.2365 6.2365 1.7817 1.7817
H15 2.7794 2.8204 4.2547 2.1727 5.2545 1.0976 4.4283 4.7638 3.0960 2.5497 6.2365 5.4620 5.1690 1.7817 1.7649
H16 2.7794 2.8204 4.2547 2.1727 5.2545 1.0976 4.7638 4.4283 2.5497 3.0960 6.2365 5.1690 5.4620 1.7817 1.7649
Maximum atom distance is 6.9104Å between atoms H11 and H14.
picture of 3-Pentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 121.867 O1 C2 C4 121.867
C2 C3 C5 113.896 C2 C4 C6 113.896
C3 C2 C4 116.266
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.586 C2 C3 H8 107.586
C2 C4 H9 107.586 C2 C4 H10 107.586
C3 C5 H11 110.902 C3 C5 H12 110.921
C3 C5 H13 110.921 C4 C6 H14 110.902
C4 C6 H15 110.921 C4 C6 H16 110.921
C5 C3 H7 111.311 C5 C3 H8 111.311
C6 C4 H9 111.311 C6 C4 H10 111.311
H7 C3 H8 104.637 H9 C4 H10 104.637
H11 C5 H12 108.469 H11 C5 H13 108.469
H12 C5 H13 107.026 H14 C6 H15 108.469
H14 C6 H16 108.469 H15 C6 H16 107.026

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