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Geometry for CH3COOCH3 (methyl acetate) 1A' CS

1910171554
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 INChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1307 1.5232 0.0000   1.0603 1.5730 0.0000
C2 0.0000 0.5213 0.0000   0.4916 0.1734 0.0000
O3 -1.2152 0.7765 0.0000   1.1365 -0.8877 0.0000
O4 0.4894 -0.7755 0.0000   -0.8941 0.2035 0.0000
C5 -0.5056 -1.8632 0.0000   -1.5889 -1.0966 0.0000
H6 0.7234 2.5359 0.0000   2.1508 1.5258 0.0000
H7 1.7614 1.3745 0.8836   0.7102 2.1183 0.8836
H8 1.7614 1.3745 -0.8836   0.7102 2.1183 -0.8836
H9 0.0830 -2.7817 0.0000   -2.6509 -0.8472 0.0000
H10 -1.1366 -1.7993 0.8922   -1.3188 -1.6704 0.8922
H11 -1.1366 -1.7993 -0.8922   -1.3188 -1.6704 -0.8922
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5107 2.4618 2.3865 3.7610 1.0915 1.0958 1.0958 4.4306 4.1202 4.1202
C2 1.5107 1.2417 1.3861 2.4375 2.1406 2.1474 2.1474 3.3040 2.7337 2.7337
O3 2.4618 1.2417 2.3053 2.7335 2.6179 3.1620 3.1620 3.7876 2.7271 2.7271
O4 2.3865 1.3861 2.3053 1.4742 3.3197 2.6497 2.6497 2.0470 2.1185 2.1185
C5 3.7610 2.4375 2.7335 1.4742 4.5676 4.0501 4.0501 1.0909 1.0947 1.0947
H6 1.0915 2.1406 2.6179 3.3197 4.5676 1.7909 1.7909 5.3560 4.8010 4.8010
H7 1.0958 2.1474 3.1620 2.6497 4.0501 1.7909 1.7673 4.5686 4.2978 4.6503
H8 1.0958 2.1474 3.1620 2.6497 4.0501 1.7909 1.7673 4.5686 4.6503 4.2978
H9 4.4306 3.3040 3.7876 2.0470 1.0909 5.3560 4.5686 4.5686 1.8023 1.8023
H10 4.1202 2.7337 2.7271 2.1185 1.0947 4.8010 4.2978 4.6503 1.8023 1.7845
H11 4.1202 2.7337 2.7271 2.1185 1.0947 4.8010 4.6503 4.2978 1.8023 1.7845
Maximum atom distance is 5.3560Å between atoms H6 and H9.
picture of methyl acetate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 126.594 C1 C2 O4 110.869
C2 O4 C5 116.874 O3 C2 O4 122.537
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.638 C2 C1 H7 109.925
C2 C1 H8 109.925 O4 C5 H9 104.899
O4 C5 H10 110.241 O4 C5 H11 110.241
H6 C1 H7 109.920 H6 C1 H8 109.920
H7 C1 H8 107.486 H9 C5 H10 111.109
H9 C5 H11 111.109 H10 C5 H11 109.189

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