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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1317 1.4699 0.0000   1.0184 1.5505 0.0000
C2 0.0000 0.4920 0.0000   0.4649 0.1611 0.0000
O3 -1.1793 0.7684 0.0000   1.1121 -0.8628 0.0000
O4 0.4822 -0.7742 0.0000   -0.8894 0.2022 0.0000
C5 -0.5245 -1.7843 0.0000   -1.5143 -1.0797 0.0000
H6 0.7304 2.4855 0.0000   2.1095 1.5039 0.0000
H7 1.7581 1.3181 0.8855   0.6700 2.0927 0.8855
H8 1.7581 1.3181 -0.8855   0.6700 2.0927 -0.8855
H9 0.0015 -2.7416 0.0000   -2.5910 -0.8961 0.0000
H10 -1.1572 -1.6997 0.8891   -1.2272 -1.6499 0.8891
H11 -1.1572 -1.6997 -0.8891   -1.2272 -1.6499 -0.8891
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.4956 2.4152 2.3362 3.6514 1.0920 1.0952 1.0952 4.3605 4.0095 4.0095
C2 1.4956 1.2113 1.3550 2.3360 2.1231 2.1348 2.1348 3.2336 2.6331 2.6331
O3 2.4152 1.2113 2.2672 2.6353 2.5682 3.1168 3.1168 3.7032 2.6234 2.6234
O4 2.3362 1.3550 2.2672 1.4260 3.2692 2.6057 2.6057 2.0252 2.0820 2.0820
C5 3.6514 2.3360 2.6353 1.4260 4.4504 3.9521 3.9521 1.0923 1.0945 1.0945
H6 1.0920 2.1231 2.5682 3.2692 4.4504 1.7897 1.7897 5.2777 4.6765 4.6765
H7 1.0952 2.1348 3.1168 2.6057 3.9521 1.7897 1.7709 4.5112 4.1960 4.5558
H8 1.0952 2.1348 3.1168 2.6057 3.9521 1.7897 1.7709 4.5112 4.5558 4.1960
H9 4.3605 3.2336 3.7032 2.0252 1.0923 5.2777 4.5112 4.5112 1.7941 1.7941
H10 4.0095 2.6331 2.6234 2.0820 1.0945 4.6765 4.1960 4.5558 1.7941 1.7781
H11 4.0095 2.6331 2.6234 2.0820 1.0945 4.6765 4.5558 4.1960 1.7941 1.7781
Maximum atom distance is 5.2777Å 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 125.984 C1 C2 O4 109.982
C2 O4 C5 114.249 O3 C2 O4 124.033
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.270 C2 C1 H7 110.009
C2 C1 H8 110.009 O4 C5 H9 106.310
O4 C5 H10 110.693 O4 C5 H11 110.693
H6 C1 H7 109.819 H6 C1 H8 109.819
H7 C1 H8 107.899 H9 C5 H10 110.252
H9 C5 H11 110.252 H10 C5 H11 108.639

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