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Geometry for CH3COCH2CH3 (2-Butanone) 1A' CS

1910171554
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 INChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N

HF/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0541 1.6397 0.0000   1.8702 0.5497 0.0000
C2 0.0000 0.5520 0.0000   0.5297 -0.1555 0.0000
C3 0.5055 -0.8799 0.0000   -0.7019 0.7328 0.0000
C4 -0.6079 -1.9204 0.0000   -2.0138 -0.0425 0.0000
O5 -1.1637 0.8127 0.0000   0.4521 -1.3455 0.0000
H6 0.5771 2.6099 0.0000   2.6668 -0.1812 0.0000
H7 1.6918 1.5494 0.8746   1.9631 1.1871 0.8746
H8 1.6918 1.5494 -0.8746   1.9631 1.1871 -0.8746
H9 -0.1895 -2.9215 0.0000   -2.8566 0.6409 0.0000
H10 -1.2389 -1.8135 0.8739   -2.0890 -0.6780 0.8739
H11 -1.2389 -1.8135 -0.8739   -2.0890 -0.6780 -0.8739
H12 1.1526 -1.0056 -0.8662   -0.6403 1.3892 -0.8662
H13 1.1526 -1.0056 0.8662   -0.6403 1.3892 0.8662
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5147 2.5787 3.9290 2.3670 1.0811 1.0861 1.0861 4.7277 4.2363 4.2363 2.7852 2.7852
C2 1.5147 1.5185 2.5460 1.1925 2.1372 2.1499 2.1499 3.4787 2.8097 2.8097 2.1225 2.1225
C3 2.5787 1.5185 1.5239 2.3772 3.4905 2.8414 2.8414 2.1566 2.1629 2.1629 1.0885 1.0885
C4 3.9290 2.5460 1.5239 2.7890 4.6827 4.2535 4.2535 1.0850 1.0832 1.0832 2.1648 2.1648
O5 2.3670 1.1925 2.3772 2.7890 2.5020 3.0760 3.0760 3.8591 2.7688 2.7688 3.0695 3.0695
H6 1.0811 2.1372 3.4905 4.6827 2.5020 1.7698 1.7698 5.5842 4.8608 4.8608 3.7620 3.7620
H7 1.0861 2.1499 2.8414 4.2535 3.0760 1.7698 1.7491 4.9288 4.4607 4.7911 3.1382 2.6112
H8 1.0861 2.1499 2.8414 4.2535 3.0760 1.7698 1.7491 4.9288 4.7911 4.4607 2.6112 3.1382
H9 4.7277 3.4787 2.1566 1.0850 3.8591 5.5842 4.9288 4.9288 1.7585 1.7585 2.4944 2.4944
H10 4.2363 2.8097 2.1629 1.0832 2.7688 4.8608 4.4607 4.7911 1.7585 1.7478 3.0659 2.5243
H11 4.2363 2.8097 2.1629 1.0832 2.7688 4.8608 4.7911 4.4607 1.7585 1.7478 2.5243 3.0659
H12 2.7852 2.1225 1.0885 2.1648 3.0695 3.7620 3.1382 2.6112 2.4944 3.0659 2.5243 1.7323
H13 2.7852 2.1225 1.0885 2.1648 3.0695 3.7620 2.6112 3.1382 2.4944 2.5243 3.0659 1.7323
Maximum atom distance is 5.5842Å between atoms H6 and H9.
picture of 2-Butanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 116.454 C1 C2 O5 121.477
C2 C3 C4 113.620 C3 C2 O5 122.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.713 C2 C1 H7 110.418
C2 C1 H8 110.418 C2 C3 H12 107.866
C2 C3 H13 107.866 C3 C4 H9 110.382
C3 C4 H10 110.992 C3 C4 H11 110.992
C4 C3 H12 110.826 C4 C3 H13 110.826
H6 C1 H7 109.496 H6 C1 H8 109.496
H7 C1 H8 107.260 H9 C4 H10 108.401
H9 C4 H11 108.401 H10 C4 H11 107.567
H12 C3 H13 105.448

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