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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-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9250 -0.4754 0.0412   -1.9442 -0.3897 0.0376
C2 0.5417 0.1806 -0.0237   -0.5331 0.2045 -0.0236
C3 -0.6784 -0.7561 -0.0732   0.6443 -0.7851 -0.0751
C4 -2.0341 -0.0266 0.0586   2.0308 -0.1170 0.0606
O5 0.4159 1.4316 -0.0313   -0.3519 1.4488 -0.0267
H6 2.7008 0.2753 -0.1318   -2.6857 0.3953 -0.1337
H7 2.0782 -0.9219 1.0350   -2.1183 -0.8324 1.0296
H8 2.0152 -1.2845 -0.6957   -2.0694 -1.1915 -0.7023
H9 -2.8638 -0.7412 -0.0176   2.8281 -0.8674 -0.0173
H10 -2.1086 0.4914 1.0224   2.1271 0.3938 1.0263
H11 -2.1478 0.7298 -0.7258   2.1789 0.6363 -0.7210
H12 -0.6272 -1.3117 -1.0252   0.5696 -1.3347 -1.0291
H13 -0.5586 -1.5175 0.7145   0.4899 -1.5432 0.7098
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5323 2.6210 3.9844 2.4330 1.0933 1.1002 1.0981 4.7965 4.2623 4.3161 2.8897 2.7762
C2 1.5323 1.5390 2.5854 1.2573 2.1639 2.1673 2.1839 3.5280 2.8661 2.8334 2.1439 2.1538
C3 2.6210 1.5390 1.5451 2.4465 3.5336 2.9756 2.8147 2.1861 2.1913 2.1892 1.1035 1.1020
C4 3.9844 2.5854 1.5451 2.8525 4.7483 4.3204 4.3068 1.0977 1.0966 1.0956 2.1922 2.1977
O5 2.4330 1.2573 2.4465 2.8525 2.5628 3.0723 3.2213 3.9341 2.8926 2.7473 3.0986 3.1942
H6 1.0933 2.1639 3.5336 4.7483 2.5628 1.7839 1.7947 5.6578 4.9506 4.9059 3.7937 3.8149
H7 1.1002 2.1673 2.9756 4.3204 3.0723 1.7839 1.7694 5.0561 4.4189 4.8670 3.4228 2.7221
H8 1.0981 2.1839 2.8147 4.3068 3.2213 1.7947 1.7694 4.9558 4.8074 4.6249 2.6630 2.9440
H9 4.7965 3.5280 2.1861 1.0977 3.9341 5.6578 5.0561 4.9558 1.7807 1.7826 2.5185 2.5402
H10 4.2623 2.8661 2.1913 1.0966 2.8926 4.9506 4.4189 4.8074 1.7807 1.7648 3.1045 2.5559
H11 4.3161 2.8334 2.1892 1.0956 2.7473 4.9059 4.8670 4.6249 1.7826 1.7648 2.5631 3.1065
H12 2.8897 2.1439 1.1035 2.1922 3.0986 3.7937 3.4228 2.6630 2.5185 3.1045 2.5631 1.7532
H13 2.7762 2.1538 1.1020 2.1977 3.1942 3.8149 2.7221 2.9440 2.5402 2.5559 3.1065 1.7532
Maximum atom distance is 5.6578Å 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 117.161 C1 C2 O5 121.100
C2 C3 C4 113.922 C3 C2 O5 121.738
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.872 C2 C1 H7 109.739
C2 C1 H8 111.176 C2 C3 H12 107.300
C2 C3 H13 108.136 C3 C4 H9 110.481
C3 C4 H10 110.952 C3 C4 H11 110.853
C4 C3 H12 110.614 C4 C3 H13 111.141
H6 C1 H7 108.833 H6 C1 H8 109.961
H7 C1 H8 107.196 H9 C4 H10 108.490
H9 C4 H11 108.736 H10 C4 H11 107.224
H12 C3 H13 105.290

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