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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

B3PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.8856 -0.4979 0.0169   -1.9003 -0.4388 0.0144
C2 0.5262 0.1673 -0.0096   -0.5207 0.1837 -0.0096
C3 -0.6810 -0.7547 -0.0295   0.6571 -0.7755 -0.0308
C4 -2.0115 -0.0224 0.0244   2.0098 -0.0852 0.0257
O5 0.4068 1.3752 -0.0116   -0.3637 1.3873 -0.0086
H6 2.6741 0.2601 -0.0698   -2.6646 0.3436 -0.0710
H7 2.0142 -1.0499 0.9629   -2.0467 -0.9889 0.9590
H8 1.9805 -1.2348 -0.7966   -2.0175 -1.1705 -0.8009
H9 -2.8522 -0.7315 -0.0074   2.8280 -0.8201 -0.0072
H10 -2.0962 0.5745 0.9445   2.1124 0.5066 0.9473
H11 -2.1109 0.6738 -0.8210   2.1315 0.6096 -0.8180
H12 -0.6034 -1.3782 -0.9400   0.5608 -1.3941 -0.9429
H13 -0.5768 -1.4700 0.8073   0.5300 -1.4892 0.8042
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5137 2.5799 3.9260 2.3867 1.0971 1.1028 1.1018 4.7437 4.2268 4.2482 2.8082 2.7628
C2 1.5137 1.5191 2.5450 1.2138 2.1507 2.1544 2.1681 3.4959 2.8201 2.8052 2.1285 2.1365
C3 2.5799 1.5191 1.5196 2.3917 3.5054 2.8872 2.8112 2.1714 2.1721 2.1707 1.1063 1.1058
C4 3.9260 2.5450 1.5196 2.7934 4.6950 4.2594 4.2521 1.1003 1.1001 1.0997 2.1796 2.1833
O5 2.3867 1.2138 2.3917 2.7934 2.5273 3.0684 3.1473 3.8807 2.7965 2.7361 3.0763 3.1199
H6 1.0971 2.1507 3.5054 4.6950 2.5273 1.7939 1.8011 5.6149 4.8870 4.8612 3.7661 3.7856
H7 1.1028 2.1544 2.8872 4.2594 3.0684 1.7939 1.7695 4.9724 4.4198 4.8135 3.2528 2.6294
H8 1.1018 2.1681 2.8112 4.2521 3.1473 1.8011 1.7695 4.9226 4.7880 4.5148 2.5919 3.0278
H9 4.7437 3.4959 2.1714 1.1003 3.8807 5.6149 4.9724 4.9226 1.7842 1.7851 2.5189 2.5272
H10 4.2268 2.8201 2.1721 1.1001 2.7965 4.8870 4.4198 4.7880 1.7842 1.7684 3.0973 2.5510
H11 4.2482 2.8052 2.1707 1.0997 2.7361 4.8612 4.8135 4.5148 1.7851 1.7684 2.5490 3.0985
H12 2.8082 2.1285 1.1063 2.1796 3.0763 3.7661 3.2528 2.5919 2.5189 3.0973 2.5490 1.7499
H13 2.7628 2.1365 1.1058 2.1833 3.1199 3.7856 2.6294 3.0278 2.5272 2.5510 3.0985 1.7499
Maximum atom distance is 5.6149Å 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 116.564 C1 C2 O5 121.714
C2 C3 C4 113.756 C3 C2 O5 121.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.900 C2 C1 H7 109.860
C2 C1 H8 111.000 C2 C3 H12 107.284
C2 C3 H13 107.928 C3 C4 H9 110.943
C3 C4 H10 111.012 C3 C4 H11 110.917
C4 C3 H12 111.232 C4 C3 H13 111.556
H6 C1 H7 109.265 H6 C1 H8 109.989
H7 C1 H8 106.766 H9 C4 H10 108.359
H9 C4 H11 108.465 H10 C4 H11 107.007
H12 C3 H13 104.573

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