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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

HSEh1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0439 1.6442 0.0000   1.2826 1.4656 0.0000
C2 0.0000 0.5496 0.0000   0.5272 0.1552 0.0000
C3 0.5169 -0.8769 0.0000   -0.9872 0.2483 0.0000
C4 -0.5893 -1.9170 0.0000   -1.6727 -1.1065 0.0000
O5 -1.1865 0.7995 0.0000   1.1020 -0.9125 0.0000
H6 0.5566 2.6207 0.0000   2.3570 1.2739 0.0000
H7 1.6918 1.5578 0.8805   1.0168 2.0627 0.8805
H8 1.6918 1.5578 -0.8805   1.0168 2.0627 -0.8805
H9 -0.1733 -2.9291 0.0000   -2.7611 -0.9932 0.0000
H10 -1.2289 -1.8049 0.8799   -1.3845 -1.6885 0.8799
H11 -1.2289 -1.8049 -0.8799   -1.3845 -1.6885 -0.8799
H12 1.1770 -0.9964 -0.8717   -1.2882 0.8478 -0.8717
H13 1.1770 -0.9964 0.8717   -1.2882 0.8478 0.8717
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5126 2.5756 3.9178 2.3850 1.0913 1.0966 1.0966 4.7325 4.2233 4.2233 2.7840 2.7840
C2 1.5126 1.5173 2.5360 1.2125 2.1446 2.1573 2.1573 3.4831 2.7979 2.7979 2.1296 2.1296
C3 2.5756 1.5173 1.5183 2.3900 3.4979 2.8431 2.8431 2.1652 2.1641 2.1641 1.0999 1.0999
C4 3.9178 2.5360 1.5183 2.7814 4.6802 4.2488 4.2488 1.0943 1.0936 1.0936 2.1741 2.1741
O5 2.3850 1.2125 2.3900 2.7814 2.5210 3.1040 3.1040 3.8639 2.7493 2.7493 3.0938 3.0938
H6 1.0913 2.1446 3.4979 4.6802 2.5210 1.7871 1.7871 5.5977 4.8527 4.8527 3.7721 3.7721
H7 1.0966 2.1573 2.8431 4.2488 3.1040 1.7871 1.7609 4.9382 4.4540 4.7892 3.1399 2.6056
H8 1.0966 2.1573 2.8431 4.2488 3.1040 1.7871 1.7609 4.9382 4.7892 4.4540 2.6056 3.1399
H9 4.7325 3.4831 2.1652 1.0943 3.8639 5.5977 4.9382 4.9382 1.7756 1.7756 2.5136 2.5136
H10 4.2233 2.7979 2.1641 1.0936 2.7493 4.8527 4.4540 4.7892 1.7756 1.7598 3.0838 2.5381
H11 4.2233 2.7979 2.1641 1.0936 2.7493 4.8527 4.7892 4.4540 1.7756 1.7598 2.5381 3.0838
H12 2.7840 2.1296 1.0999 2.1741 3.0938 3.7721 3.1399 2.6056 2.5136 3.0838 2.5381 1.7433
H13 2.7840 2.1296 1.0999 2.1741 3.0938 3.7721 2.6056 3.1399 2.5136 2.5381 3.0838 1.7433
Maximum atom distance is 5.5977Å 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 116.441 C1 C2 O5 121.747
C2 C3 C4 113.319 C3 C2 O5 121.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.841 C2 C1 H7 110.532
C2 C1 H8 110.532 C2 C3 H12 107.855
C2 C3 H13 107.855 C3 C4 H9 110.894
C3 C4 H10 110.849 C3 C4 H11 110.849
C4 C3 H12 111.272 C4 C3 H13 111.272
H6 C1 H7 109.530 H6 C1 H8 109.530
H7 C1 H8 106.822 H9 C4 H10 108.492
H9 C4 H11 108.492 H10 C4 H11 107.141
H12 C3 H13 104.835

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