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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

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1146 1.4655 0.0000   1.0215 1.5318 0.0000
C2 0.0000 0.4885 0.0000   0.4618 0.1594 0.0000
O3 -1.1795 0.7497 0.0000   1.0935 -0.8703 0.0000
O4 0.4915 -0.7684 0.0000   -0.8867 0.2139 0.0000
C5 -0.5143 -1.7674 0.0000   -1.5028 -1.0628 0.0000
H6 0.7124 2.4688 0.0000   2.1012 1.4790 0.0000
H7 1.7357 1.3196 0.8766   0.6811 2.0713 0.8766
H8 1.7357 1.3196 -0.8766   0.6811 2.0713 -0.8766
H9 0.0005 -2.7185 0.0000   -2.5699 -0.8866 0.0000
H10 -1.1410 -1.6797 0.8802   -1.2154 -1.6267 0.8802
H11 -1.1410 -1.6797 -0.8802   -1.2154 -1.6267 -0.8802
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.4821 2.4032 2.3191 3.6200 1.0810 1.0842 1.0842 4.3298 3.9692 3.9692
C2 1.4821 1.2081 1.3496 2.3138 2.1045 2.1146 2.1146 3.2071 2.6034 2.6034
O3 2.4032 1.2081 2.2576 2.6035 2.5563 3.0970 3.0970 3.6635 2.5842 2.5842
O4 2.3191 1.3496 2.2576 1.4176 3.2448 2.5839 2.5839 2.0110 2.0665 2.0665
C5 3.6200 2.3138 2.6035 1.4176 4.4102 3.9192 3.9192 1.0815 1.0841 1.0841
H6 1.0810 2.1045 2.5563 3.2448 4.4102 1.7709 1.7709 5.2360 4.6282 4.6282
H7 1.0842 2.1146 3.0970 2.5839 3.9192 1.7709 1.7532 4.4817 4.1559 4.5120
H8 1.0842 2.1146 3.0970 2.5839 3.9192 1.7709 1.7532 4.4817 4.5120 4.1559
H9 4.3298 3.2071 3.6635 2.0110 1.0815 5.2360 4.4817 4.4817 1.7768 1.7768
H10 3.9692 2.6034 2.5842 2.0665 1.0841 4.6282 4.1559 4.5120 1.7768 1.7603
H11 3.9692 2.6034 2.5842 2.0665 1.0841 4.6282 4.5120 4.1559 1.7768 1.7603
Maximum atom distance is 5.2360Å 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 126.283 C1 C2 O4 109.877
C2 O4 C5 113.449 O3 C2 O4 123.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.390 C2 C1 H7 110.008
C2 C1 H8 110.008 O4 C5 H9 106.382
O4 C5 H10 110.684 O4 C5 H11 110.684
H6 C1 H7 109.754 H6 C1 H8 109.754
H7 C1 H8 107.909 H9 C5 H10 110.263
H9 C5 H11 110.263 H10 C5 H11 108.565

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