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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

B3LYP/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9225 -0.4744 0.0306   -1.9416 -0.3891 0.0285
C2 0.5387 0.1979 -0.0203   -0.5294 0.2215 -0.0202
C3 -0.6746 -0.7530 -0.0561   0.6407 -0.7820 -0.0574
C4 -2.0334 -0.0286 0.0452   2.0301 -0.1184 0.0463
O5 0.4153 1.4217 -0.0234   -0.3521 1.4387 -0.0206
H6 2.7104 0.2717 -0.1497   -2.6957 0.3915 -0.1506
H7 2.0721 -0.9243 1.0296   -2.1115 -0.8341 1.0265
H8 1.9950 -1.2913 -0.7084   -2.0496 -1.2005 -0.7123
H9 -2.8638 -0.7539 0.0018   2.8278 -0.8796 0.0018
H10 -2.1085 0.5341 0.9904   2.1294 0.4385 0.9926
H11 -2.1530 0.6940 -0.7779   2.1820 0.5999 -0.7753
H12 -0.6050 -1.3322 -0.9973   0.5463 -1.3555 -0.9998
H13 -0.5514 -1.4961 0.7545   0.4843 -1.5206 0.7516
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5393 2.6134 3.9809 2.4228 1.1000 1.1059 1.1040 4.7946 4.2647 4.3160 2.8602 2.7727
C2 1.5393 1.5419 2.5829 1.2301 2.1768 2.1710 2.1937 3.5332 2.8535 2.8399 2.1457 2.1583
C3 2.6134 1.5419 1.5432 2.4328 3.5380 2.9585 2.8004 2.1900 2.1927 2.1910 1.1073 1.1066
C4 3.9809 2.5829 1.5432 2.8468 4.7573 4.3158 4.2885 1.1035 1.1025 1.1018 2.1969 2.2030
O5 2.4228 1.2301 2.4328 2.8468 2.5702 3.0591 3.2134 3.9353 2.8610 2.7739 3.0941 3.1707
H6 1.1000 2.1768 3.5380 4.7573 2.5702 1.7969 1.8075 5.6699 4.9589 4.9219 3.7793 3.8187
H7 1.1059 2.1710 2.9585 4.3158 3.0591 1.7969 1.7781 5.0447 4.4279 4.8721 3.3826 2.6991
H8 1.1040 2.1937 2.8004 4.2885 3.2134 1.8075 1.7781 4.9398 4.8018 4.5991 2.6164 2.9439
H9 4.7946 3.5332 2.1900 1.1035 3.9353 5.6699 5.0447 4.9398 1.7908 1.7916 2.5367 2.5426
H10 4.2647 2.8535 2.1927 1.1025 2.8610 4.9589 4.4279 4.8018 1.7908 1.7761 3.1136 2.5695
H11 4.3160 2.8399 2.1910 1.1018 2.7739 4.9219 4.8721 4.5991 1.7916 1.7761 2.5592 3.1161
H12 2.8602 2.1457 1.1073 2.1969 3.0941 3.7793 3.3826 2.6164 2.5367 3.1136 2.5592 1.7603
H13 2.7727 2.1583 1.1066 2.2030 3.1707 3.8187 2.6991 2.9439 2.5426 2.5695 3.1161 1.7603
Maximum atom distance is 5.6699Å 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 116.027 C1 C2 O5 121.657
C2 C3 C4 113.692 C3 C2 O5 122.315
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 110.015 C2 C1 H7 109.220
C2 C1 H8 111.109 C2 C3 H12 107.031
C2 C3 H13 108.028 C3 C4 H9 110.579
C3 C4 H10 110.850 C3 C4 H11 110.752
C4 C3 H12 110.896 C4 C3 H13 111.417
H6 C1 H7 109.093 H6 C1 H8 110.190
H7 C1 H8 107.145 H9 C4 H10 108.539
H9 C4 H11 108.663 H10 C4 H11 107.358
H12 C3 H13 105.335

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