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Geometry for CH3COCH2CH3 (2-Butanone) 1A C1

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

MP3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.8897 -0.4937 0.0005   1.8734 0.5523 0.0005
C2 0.5246 0.1636 -0.0004   0.5294 -0.1472 -0.0004
C3 -0.6797 -0.7623 -0.0007   -0.7031 0.7407 -0.0007
C4 -2.0099 -0.0186 0.0006   -2.0095 -0.0440 0.0006
O5 0.4008 1.3730 -0.0003   0.4434 -1.3599 -0.0003
H6 2.6630 0.2756 0.0007   2.6702 -0.1925 0.0007
H7 2.0036 -1.1326 0.8830   1.9674 1.1944 0.8830
H8 2.0047 -1.1332 -0.8815   1.9684 1.1952 -0.8815
H9 -2.8448 -0.7252 -0.0015   -2.8660 0.6362 -0.0015
H10 -2.0949 0.6199 0.8830   -2.0746 -0.6849 0.8830
H11 -2.0942 0.6242 -0.8787   -2.0738 -0.6892 -0.8787
H12 -0.5964 -1.4233 -0.8744   -0.6405 1.4041 -0.8743
H13 -0.5956 -1.4244 0.8720   -0.6397 1.4051 0.8721
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5151 2.5834 3.9284 2.3878 1.0907 1.0955 1.0955 4.7401 4.2304 4.2302 2.7947 2.7933
C2 1.5151 1.5190 2.5410 1.2158 2.1413 2.1559 2.1561 3.4846 2.8018 2.8003 2.1305 2.1302
C3 2.5834 1.5190 1.5239 2.3931 3.5001 2.8493 2.8494 2.1654 2.1666 2.1666 1.0987 1.0987
C4 3.9284 2.5410 1.5239 2.7835 4.6821 4.2577 4.2587 1.0938 1.0925 1.0925 2.1764 2.1762
O5 2.3878 1.2158 2.3931 2.7835 2.5143 3.1028 3.1033 3.8647 2.7525 2.7491 3.0949 3.0951
H6 1.0907 2.1413 3.5001 4.6821 2.5143 1.7877 1.7878 5.5979 4.8512 4.8503 3.7783 3.7772
H7 1.0955 2.1559 2.8493 4.2577 3.1028 1.7877 1.7645 4.9452 4.4575 4.7940 3.1517 2.6156
H8 1.0955 2.1561 2.8494 4.2587 3.1033 1.7878 1.7645 4.9455 4.7951 4.4598 2.6173 3.1498
H9 4.7401 3.4846 2.1654 1.0938 3.8647 5.5979 4.9452 4.9455 1.7759 1.7758 2.5108 2.5121
H10 4.2304 2.8018 2.1666 1.0925 2.7525 4.8512 4.4575 4.7951 1.7759 1.7617 3.0836 2.5351
H11 4.2302 2.8003 2.1666 1.0925 2.7491 4.8503 4.7940 4.4598 1.7758 1.7617 2.5369 3.0835
H12 2.7947 2.1305 1.0987 2.1764 3.0949 3.7783 3.1517 2.6173 2.5108 3.0836 2.5369 1.7464
H13 2.7933 2.1302 1.0987 2.1762 3.0951 3.7772 2.6156 3.1498 2.5121 2.5351 3.0835 1.7464
Maximum atom distance is 5.5979Å 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 116.737 C1 C2 O5 121.554
C2 C3 C4 113.238 C3 C2 O5 121.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.438 C2 C1 H7 110.313
C2 C1 H8 110.326 C2 C3 H12 107.867
C2 C3 H13 107.846 C3 C4 H9 110.551
C3 C4 H10 110.724 C3 C4 H11 110.723
C4 C3 H12 111.127 C4 C3 H13 111.112
H6 C1 H7 109.719 H6 C1 H8 109.728
H7 C1 H8 107.289 H9 C4 H10 108.640
H9 C4 H11 108.641 H10 C4 H11 107.469
H12 C3 H13 105.263

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