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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

MP2/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.9171 -0.5220 0.0491   -1.9382 -0.4381 0.0433
C2 0.5372 0.1568 -0.0263   -0.5298 0.1803 -0.0261
C3 -0.6953 -0.7729 -0.0843   0.6611 -0.8021 -0.0879
C4 -2.0501 -0.0217 0.0680   2.0471 -0.1116 0.0708
O5 0.4223 1.4243 -0.0314   -0.3596 1.4416 -0.0235
H6 2.7076 0.2004 -0.2082   -2.6959 0.3197 -0.2109
H7 2.0889 -0.8878 1.0793   -2.1275 -0.8020 1.0710
H8 1.9638 -1.3918 -0.6299   -2.0217 -1.3010 -0.6409
H9 -2.8891 -0.7381 0.0158   2.8541 -0.8636 0.0155
H10 -2.0955 0.5077 1.0352   2.1139 0.4096 1.0411
H11 -2.1710 0.7291 -0.7304   2.2020 0.6378 -0.7229
H12 -0.6576 -1.3114 -1.0540   0.6015 -1.3326 -1.0608
H13 -0.5786 -1.5439 0.7038   0.5094 -1.5718 0.6955
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5397 2.6279 3.9987 2.4555 1.1014 1.1065 1.1044 4.8112 4.2583 4.3458 2.9102 2.7751
C2 1.5397 1.5450 2.5952 1.2727 2.1785 2.1728 2.1904 3.5415 2.8602 2.8561 2.1539 2.1612
C3 2.6279 1.5450 1.5566 2.4658 3.5416 3.0198 2.7842 2.1964 2.2031 2.2025 1.1097 1.1087
C4 3.9987 2.5952 1.5566 2.8660 4.7710 4.3479 4.2984 1.1045 1.1035 1.1026 2.2048 2.2106
O5 2.4555 1.2727 2.4658 2.8660 2.5985 3.0589 3.2658 3.9552 2.8839 2.7744 3.1138 3.2176
H6 1.1014 2.1785 3.5416 4.7710 2.5985 1.7957 1.8073 5.6793 4.9709 4.9349 3.7849 3.8306
H7 1.1065 2.1728 3.0198 4.3479 3.0589 1.7957 1.7863 5.0925 4.4111 4.9026 3.5033 2.7725
H8 1.1044 2.1904 2.7842 4.2984 3.2658 1.8073 1.7863 4.9392 4.7810 4.6481 2.6567 2.8750
H9 4.8112 3.5415 2.1964 1.1045 3.9552 5.6793 5.0925 4.9392 1.7947 1.7958 2.5402 2.5419
H10 4.2583 2.8602 2.2031 1.1035 2.8839 4.9709 4.4111 4.7810 1.7947 1.7810 3.1210 2.5729
H11 4.3458 2.8561 2.2025 1.1026 2.7744 4.9349 4.9026 4.6481 1.7958 1.7810 2.5610 3.1240
H12 2.9102 2.1539 1.1097 2.2048 3.1138 3.7849 3.5033 2.6567 2.5402 3.1210 2.5610 1.7749
H13 2.7751 2.1612 1.1087 2.2106 3.2176 3.8306 2.7725 2.8750 2.5419 2.5729 3.1240 1.7749
Maximum atom distance is 5.6793Å 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 116.837 C1 C2 O5 121.348
C2 C3 C4 113.591 C3 C2 O5 121.814
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 110.034 C2 C1 H7 109.295
C2 C1 H8 110.795 C2 C3 H12 107.319
C2 C3 H13 107.924 C3 C4 H9 110.088
C3 C4 H10 110.675 C3 C4 H11 110.680
C4 C3 H12 110.443 C4 C3 H13 110.956
H6 C1 H7 108.842 H6 C1 H8 110.034
H7 C1 H8 107.786 H9 C4 H10 108.749
H9 C4 H11 108.913 H10 C4 H11 107.669
H12 C3 H13 106.272

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