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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.8780 -0.5045 0.0299   1.8927 0.4463 0.0299
C2 0.5262 0.1664 -0.0179   0.5208 -0.1825 -0.0179
C3 -0.6814 -0.7467 -0.0524   -0.6580 0.7674 -0.0524
C4 -2.0114 -0.0216 0.0429   -2.0098 0.0836 0.0428
O5 0.4167 1.3748 -0.0197   0.3740 -1.3870 -0.0198
H6 2.6679 0.2323 -0.1381   2.6594 -0.3145 -0.1381
H7 2.0180 -0.9638 1.0188   2.0468 0.9010 1.0189
H8 1.9454 -1.3123 -0.7103   1.9850 1.2517 -0.7103
H9 -2.8436 -0.7338 -0.0070   -2.8196 0.8212 -0.0070
H10 -2.0880 0.5350 0.9839   -2.1035 -0.4703 0.9839
H11 -2.1216 0.7012 -0.7729   -2.1422 -0.6354 -0.7729
H12 -0.6140 -1.3307 -0.9845   -0.5726 1.3491 -0.9845
H13 -0.5664 -1.4883 0.7535   -0.5202 1.5051 0.7535
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5099 2.5722 3.9193 2.3811 1.0931 1.0994 1.0978 4.7273 4.2095 4.2538 2.8145 2.7325
C2 1.5099 1.5143 2.5453 1.2134 2.1461 2.1396 2.1634 3.4879 2.8237 2.8048 2.1155 2.1276
C3 2.5722 1.5143 1.5178 2.3891 3.4904 2.9123 2.7664 2.1627 2.1668 2.1656 1.1020 1.1012
C4 3.9193 2.5453 1.5178 2.8017 4.6896 4.2517 4.2296 1.0965 1.0960 1.0955 2.1731 2.1782
O5 2.3811 1.2134 2.3891 2.8017 2.5273 3.0186 3.1678 3.8827 2.8259 2.7320 3.0517 3.1244
H6 1.0931 2.1461 3.4904 4.6896 2.5273 1.7865 1.7987 5.5970 4.8958 4.8540 3.7323 3.7704
H7 1.0994 2.1396 2.9123 4.2517 3.0186 1.7865 1.7655 4.9740 4.3711 4.8082 3.3280 2.6504
H8 1.0978 2.1634 2.7664 4.2296 3.1678 1.7987 1.7655 4.8748 4.7488 4.5386 2.5741 2.9126
H9 4.7273 3.4879 2.1627 1.0965 3.8827 5.5970 4.9740 4.8748 1.7784 1.7796 2.5066 2.5166
H10 4.2095 2.8237 2.1668 1.0960 2.8259 4.8958 4.3711 4.7488 1.7784 1.7650 3.0868 2.5421
H11 4.2538 2.8048 2.1656 1.0955 2.7320 4.8540 4.8082 4.5386 1.7796 1.7650 2.5390 3.0891
H12 2.8145 2.1155 1.1020 2.1731 3.0517 3.7323 3.3280 2.5741 2.5066 3.0868 2.5390 1.7458
H13 2.7325 2.1276 1.1012 2.1782 3.1244 3.7704 2.6504 2.9126 2.5166 2.5421 3.0891 1.7458
Maximum atom distance is 5.5970Å 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 116.539 C1 C2 O5 121.556
C2 C3 C4 114.159 C3 C2 O5 121.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 110.035 C2 C1 H7 109.155
C2 C1 H8 111.136 C2 C3 H12 106.859
C2 C3 H13 107.827 C3 C4 H9 110.602
C3 C4 H10 110.959 C3 C4 H11 110.892
C4 C3 H12 111.092 C4 C3 H13 111.550
H6 C1 H7 109.140 H6 C1 H8 110.365
H7 C1 H8 106.935 H9 C4 H10 108.414
H9 C4 H11 108.565 H10 C4 H11 107.298
H12 C3 H13 104.814

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