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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

QCISD(T)=FULL/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2954   1.2954 0.0000 0.0000
C2 0.0000 0.0000 0.0660   0.0660 0.0000 0.0000
C3 0.0000 1.2996 -0.7406   -0.7406 0.0000 1.2996
C4 0.0000 -1.2996 -0.7406   -0.7406 0.0000 -1.2996
C5 0.0000 2.5593 0.1345   0.1345 0.0000 2.5593
C6 0.0000 -2.5593 0.1345   0.1345 0.0000 -2.5593
H7 0.8828 1.2767 -1.4099   -1.4099 0.8828 1.2767
H8 -0.8828 1.2767 -1.4099   -1.4099 -0.8828 1.2767
H9 -0.8828 -1.2767 -1.4099   -1.4099 -0.8828 -1.2767
H10 0.8828 -1.2767 -1.4099   -1.4099 0.8828 -1.2767
H11 0.0000 3.4663 -0.4946   -0.4946 0.0000 3.4663
H12 -0.8899 2.5814 0.7856   0.7856 -0.8899 2.5814
H13 0.8899 2.5814 0.7856   0.7856 0.8899 2.5814
H14 0.0000 -3.4663 -0.4946   -0.4946 0.0000 -3.4663
H15 0.8899 -2.5814 0.7856   0.7856 0.8899 -2.5814
H16 -0.8899 -2.5814 0.7856   0.7856 -0.8899 -2.5814
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2294 2.4154 2.4154 2.8103 2.8103 3.1189 3.1189 3.1189 3.1189 3.9012 2.7776 2.7776 3.9012 2.7776 2.7776
C2 1.2294 1.5296 1.5296 2.5603 2.5603 2.1418 2.1418 2.1418 2.1418 3.5113 2.8237 2.8237 3.5113 2.8237 2.8237
C3 2.4154 1.5296 2.5992 1.5339 3.9569 1.1080 1.1080 2.8044 2.8044 2.1806 2.1827 2.1827 4.7722 4.2642 4.2642
C4 2.4154 1.5296 2.5992 3.9569 1.5339 2.8044 2.8044 1.1080 1.1080 4.7722 4.2642 4.2642 2.1806 2.1827 2.1827
C5 2.8103 2.5603 1.5339 3.9569 5.1187 2.1931 2.1931 4.2284 4.2284 1.1038 1.1028 1.1028 6.0584 5.2576 5.2576
C6 2.8103 2.5603 3.9569 1.5339 5.1187 4.2284 4.2284 2.1931 2.1931 6.0584 5.2576 5.2576 1.1038 1.1028 1.1028
H7 3.1189 2.1418 1.1080 2.8044 2.1931 4.2284 1.7655 3.1043 2.5534 2.5320 3.1088 2.5539 4.9105 4.4390 4.7799
H8 3.1189 2.1418 1.1080 2.8044 2.1931 4.2284 1.7655 2.5534 3.1043 2.5320 2.5539 3.1088 4.9105 4.7799 4.4390
H9 3.1189 2.1418 2.8044 1.1080 4.2284 2.1931 3.1043 2.5534 1.7655 4.9105 4.4390 4.7799 2.5320 3.1088 2.5539
H10 3.1189 2.1418 2.8044 1.1080 4.2284 2.1931 2.5534 3.1043 1.7655 4.9105 4.7799 4.4390 2.5320 2.5539 3.1088
H11 3.9012 3.5113 2.1806 4.7722 1.1038 6.0584 2.5320 2.5320 4.9105 4.9105 1.7927 1.7927 6.9325 6.2454 6.2454
H12 2.7776 2.8237 2.1827 4.2642 1.1028 5.2576 3.1088 2.5539 4.4390 4.7799 1.7927 1.7798 6.2454 5.4609 5.1627
H13 2.7776 2.8237 2.1827 4.2642 1.1028 5.2576 2.5539 3.1088 4.7799 4.4390 1.7927 1.7798 6.2454 5.1627 5.4609
H14 3.9012 3.5113 4.7722 2.1806 6.0584 1.1038 4.9105 4.9105 2.5320 2.5320 6.9325 6.2454 6.2454 1.7927 1.7927
H15 2.7776 2.8237 4.2642 2.1827 5.2576 1.1028 4.4390 4.7799 3.1088 2.5539 6.2454 5.4609 5.1627 1.7927 1.7798
H16 2.7776 2.8237 4.2642 2.1827 5.2576 1.1028 4.7799 4.4390 2.5539 3.1088 6.2454 5.1627 5.4609 1.7927 1.7798
Maximum atom distance is 6.9325Å 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 121.826 O1 C2 C4 121.826
C2 C3 C5 113.386 C2 C4 C6 113.386
C3 C2 C4 116.348
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.515 C2 C3 H8 107.515
C2 C4 H9 107.515 C2 C4 H10 107.515
C3 C5 H11 110.461 C3 C5 H12 110.684
C3 C5 H13 110.684 C4 C6 H14 110.461
C4 C6 H15 110.684 C4 C6 H16 110.684
C5 C3 H7 111.198 C5 C3 H8 111.198
C6 C4 H9 111.198 C6 C4 H10 111.198
H7 C3 H8 105.633 H9 C4 H10 105.633
H11 C5 H12 108.669 H11 C5 H13 108.669
H12 C5 H13 107.590 H14 C6 H15 108.669
H14 C6 H16 108.669 H15 C6 H16 107.590

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