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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

B3LYP/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2882   1.2882 0.0000 0.0000
C2 0.0000 0.0000 0.0771   0.0771 0.0000 0.0000
C3 0.0000 1.2929 -0.7280   -0.7280 0.0000 1.2929
C4 0.0000 -1.2929 -0.7280   -0.7280 0.0000 -1.2929
C5 0.0000 2.5562 0.1239   0.1239 0.0000 2.5562
C6 0.0000 -2.5562 0.1239   0.1239 0.0000 -2.5562
H7 0.8698 1.2688 -1.3948   -1.3948 0.8698 1.2688
H8 -0.8698 1.2688 -1.3948   -1.3948 -0.8698 1.2688
H9 -0.8698 -1.2688 -1.3948   -1.3948 -0.8698 -1.2688
H10 0.8698 -1.2688 -1.3948   -1.3948 0.8698 -1.2688
H11 0.0000 3.4456 -0.5089   -0.5089 0.0000 3.4456
H12 -0.8779 2.5932 0.7696   0.7696 -0.8779 2.5932
H13 0.8779 2.5932 0.7696   0.7696 0.8779 2.5932
H14 0.0000 -3.4456 -0.5089   -0.5089 0.0000 -3.4456
H15 0.8779 -2.5932 0.7696   0.7696 0.8779 -2.5932
H16 -0.8779 -2.5932 0.7696   0.7696 -0.8779 -2.5932
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2112 2.3952 2.3952 2.8089 2.8089 3.0927 3.0927 3.0927 3.0927 3.8861 2.7864 2.7864 3.8861 2.7864 2.7864
C2 1.2112 1.5231 1.5231 2.5567 2.5567 2.1290 2.1290 2.1290 2.1290 3.4951 2.8240 2.8240 3.4951 2.8240 2.8240
C3 2.3952 1.5231 2.5858 1.5238 3.9423 1.0962 1.0962 2.7863 2.7863 2.1639 2.1690 2.1690 4.7436 4.2562 4.2562
C4 2.3952 1.5231 2.5858 3.9423 1.5238 2.7863 2.7863 1.0962 1.0962 4.7436 4.2562 4.2562 2.1639 2.1690 2.1690
C5 2.8089 2.5567 1.5238 3.9423 5.1124 2.1726 2.1726 4.2064 4.2064 1.0915 1.0904 1.0904 6.0351 5.2634 5.2634
C6 2.8089 2.5567 3.9423 1.5238 5.1124 4.2064 4.2064 2.1726 2.1726 6.0351 5.2634 5.2634 1.0915 1.0904 1.0904
H7 3.0927 2.1290 1.0962 2.7863 2.1726 4.2064 1.7396 3.0767 2.5376 2.5060 3.0811 2.5374 4.8752 4.4271 4.7596
H8 3.0927 2.1290 1.0962 2.7863 2.1726 4.2064 1.7396 2.5376 3.0767 2.5060 2.5374 3.0811 4.8752 4.7596 4.4271
H9 3.0927 2.1290 2.7863 1.0962 4.2064 2.1726 3.0767 2.5376 1.7396 4.8752 4.4271 4.7596 2.5060 3.0811 2.5374
H10 3.0927 2.1290 2.7863 1.0962 4.2064 2.1726 2.5376 3.0767 1.7396 4.8752 4.7596 4.4271 2.5060 2.5374 3.0811
H11 3.8861 3.4951 2.1639 4.7436 1.0915 6.0351 2.5060 2.5060 4.8752 4.8752 1.7697 1.7697 6.8912 6.2348 6.2348
H12 2.7864 2.8240 2.1690 4.2562 1.0904 5.2634 3.0811 2.5374 4.4271 4.7596 1.7697 1.7558 6.2348 5.4755 5.1863
H13 2.7864 2.8240 2.1690 4.2562 1.0904 5.2634 2.5374 3.0811 4.7596 4.4271 1.7697 1.7558 6.2348 5.1863 5.4755
H14 3.8861 3.4951 4.7436 2.1639 6.0351 1.0915 4.8752 4.8752 2.5060 2.5060 6.8912 6.2348 6.2348 1.7697 1.7697
H15 2.7864 2.8240 4.2562 2.1690 5.2634 1.0904 4.4271 4.7596 3.0811 2.5374 6.2348 5.4755 5.1863 1.7697 1.7558
H16 2.7864 2.8240 4.2562 2.1690 5.2634 1.0904 4.7596 4.4271 2.5374 3.0811 6.2348 5.1863 5.4755 1.7697 1.7558
Maximum atom distance is 6.8912Å 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 121.911 O1 C2 C4 121.911
C2 C3 C5 114.095 C2 C4 C6 114.095
C3 C2 C4 116.177
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.630 C2 C3 H8 107.630
C2 C4 H9 107.630 C2 C4 H10 107.630
C3 C5 H11 110.578 C3 C5 H12 111.050
C3 C5 H13 111.050 C4 C6 H14 110.578
C4 C6 H15 111.050 C4 C6 H16 111.050
C5 C3 H7 110.993 C5 C3 H8 110.993
C6 C4 H9 110.993 C6 C4 H10 110.993
H7 C3 H8 105.021 H9 C4 H10 105.021
H11 C5 H12 108.402 H11 C5 H13 108.402
H12 C5 H13 107.238 H14 C6 H15 108.402
H14 C6 H16 108.402 H15 C6 H16 107.238

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