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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

MP2/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2988   1.2988 0.0000 0.0000
C2 0.0000 0.0000 0.0451   0.0451 0.0000 0.0000
C3 0.0000 1.3028 -0.7643   -0.7643 0.0000 1.3028
C4 0.0000 -1.3028 -0.7643   -0.7643 0.0000 -1.3028
C5 0.0000 2.5438 0.1554   0.1554 0.0000 2.5438
C6 0.0000 -2.5438 0.1554   0.1554 0.0000 -2.5438
H7 0.8823 1.3018 -1.4190   -1.4190 0.8823 1.3018
H8 -0.8823 1.3018 -1.4190   -1.4190 -0.8823 1.3018
H9 -0.8823 -1.3018 -1.4190   -1.4190 -0.8823 -1.3018
H10 0.8823 -1.3018 -1.4190   -1.4190 0.8823 -1.3018
H11 0.0000 3.4631 -0.4384   -0.4384 0.0000 3.4631
H12 -0.8834 2.5352 0.7995   0.7995 -0.8834 2.5352
H13 0.8834 2.5352 0.7995   0.7995 0.8834 2.5352
H14 0.0000 -3.4631 -0.4384   -0.4384 0.0000 -3.4631
H15 0.8834 -2.5352 0.7995   0.7995 0.8834 -2.5352
H16 -0.8834 -2.5352 0.7995   0.7995 -0.8834 -2.5352
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
O1 1.2537 2.4400 2.4400 2.7889 2.7889 3.1400 3.1400 3.1400 3.1400 3.8744 2.7308 2.7308 3.8744 2.7308 2.7308
C2 1.2537 1.5338 1.5338 2.5462 2.5462 2.1487 2.1487 2.1487 2.1487 3.4967 2.7887 2.7887 3.4967 2.7887 2.7887
C3 2.4400 1.5338 2.6056 1.5446 3.9550 1.0987 1.0987 2.8269 2.8269 2.1847 2.1782 2.1782 4.7770 4.2375 4.2375
C4 2.4400 1.5338 2.6056 3.9550 1.5446 2.8269 2.8269 1.0987 1.0987 4.7770 4.2375 4.2375 2.1847 2.1782 2.1782
C5 2.7889 2.5462 1.5446 3.9550 5.0875 2.1909 2.1909 4.2480 4.2480 1.0944 1.0933 1.0933 6.0362 5.1953 5.1953
C6 2.7889 2.5462 3.9550 1.5446 5.0875 4.2480 4.2480 2.1909 2.1909 6.0362 5.1953 5.1953 1.0944 1.0933 1.0933
H7 3.1400 2.1487 1.0987 2.8269 2.1909 4.2480 1.7647 3.1453 2.6036 2.5321 3.0921 2.5383 4.9441 4.4322 4.7710
H8 3.1400 2.1487 1.0987 2.8269 2.1909 4.2480 1.7647 2.6036 3.1453 2.5321 2.5383 3.0921 4.9441 4.7710 4.4322
H9 3.1400 2.1487 2.8269 1.0987 4.2480 2.1909 3.1453 2.6036 1.7647 4.9441 4.4322 4.7710 2.5321 3.0921 2.5383
H10 3.1400 2.1487 2.8269 1.0987 4.2480 2.1909 2.6036 3.1453 1.7647 4.9441 4.7710 4.4322 2.5321 2.5383 3.0921
H11 3.8744 3.4967 2.1847 4.7770 1.0944 6.0362 2.5321 2.5321 4.9441 4.9441 1.7815 1.7815 6.9262 6.1881 6.1881
H12 2.7308 2.7887 2.1782 4.2375 1.0933 5.1953 3.0921 2.5383 4.4322 4.7710 1.7815 1.7668 6.1881 5.3694 5.0704
H13 2.7308 2.7887 2.1782 4.2375 1.0933 5.1953 2.5383 3.0921 4.7710 4.4322 1.7815 1.7668 6.1881 5.0704 5.3694
H14 3.8744 3.4967 4.7770 2.1847 6.0362 1.0944 4.9441 4.9441 2.5321 2.5321 6.9262 6.1881 6.1881 1.7815 1.7815
H15 2.7308 2.7887 4.2375 2.1782 5.1953 1.0933 4.4322 4.7710 3.0921 2.5383 6.1881 5.3694 5.0704 1.7815 1.7668
H16 2.7308 2.7887 4.2375 2.1782 5.1953 1.0933 4.7710 4.4322 2.5383 3.0921 6.1881 5.0704 5.3694 1.7815 1.7668
Maximum atom distance is 6.9262Å 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 121.852 O1 C2 C4 121.852
C2 C3 C5 111.606 C2 C4 C6 111.606
C3 C2 C4 116.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.282 C2 C3 H8 108.282
C2 C4 H9 108.282 C2 C4 H10 108.282
C3 C5 H11 110.599 C3 C5 H12 110.149
C3 C5 H13 110.149 C4 C6 H14 110.599
C4 C6 H15 110.149 C4 C6 H16 110.149
C5 C3 H7 110.828 C5 C3 H8 110.828
C6 C4 H9 110.828 C6 C4 H10 110.828
H7 C3 H8 106.845 H9 C4 H10 106.845
H11 C5 H12 109.038 H11 C5 H13 109.038
H12 C5 H13 107.809 H14 C6 H15 109.038
H14 C6 H16 109.038 H15 C6 H16 107.809

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