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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

B1B95/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1154 1.4914 0.0000   1.7698 0.5798 0.0000
C2 0.0000 0.4872 0.0000   0.4616 -0.1558 0.0000
O3 -1.1790 0.7415 0.0000   0.3255 -1.3542 0.0000
O4 0.4833 -0.7670 0.0000   -0.5721 0.7032 0.0000
C5 -0.5109 -1.7865 0.0000   -1.8560 0.0873 0.0000
H6 0.6984 2.4957 0.0000   2.5880 -0.1364 0.0000
H7 1.7463 1.3497 0.8797   1.8373 1.2229 0.8797
H8 1.7463 1.3497 -0.8797   1.8373 1.2229 -0.8797
H9 0.0316 -2.7294 0.0000   -2.5759 0.9029 0.0000
H10 -1.1421 -1.7075 0.8864   -1.9831 -0.5360 0.8864
H11 -1.1421 -1.7075 -0.8864   -1.9831 -0.5360 -0.8864
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5008 2.4138 2.3452 3.6591 1.0874 1.0918 1.0918 4.3577 4.0143 4.0143
C2 1.5008 1.2061 1.3441 2.3304 2.1264 2.1372 2.1372 3.2167 2.6281 2.6281
O3 2.4138 1.2061 2.2448 2.6148 2.5694 3.1147 3.1147 3.6760 2.6048 2.6048
O4 2.3452 1.3441 2.2448 1.4240 3.2698 2.6172 2.6172 2.0137 2.0766 2.0766
C5 3.6591 2.3304 2.6148 1.4240 4.4496 3.9629 3.9629 1.0878 1.0910 1.0910
H6 1.0874 2.1264 2.5694 3.2698 4.4496 1.7847 1.7847 5.2674 4.6733 4.6733
H7 1.0918 2.1372 3.1147 2.6172 3.9629 1.7847 1.7595 4.5114 4.2059 4.5616
H8 1.0918 2.1372 3.1147 2.6172 3.9629 1.7847 1.7595 4.5114 4.5616 4.2059
H9 4.3577 3.2167 3.6760 2.0137 1.0878 5.2674 4.5114 4.5114 1.7909 1.7909
H10 4.0143 2.6281 2.6048 2.0766 1.0910 4.6733 4.2059 4.5616 1.7909 1.7727
H11 4.0143 2.6281 2.6048 2.0766 1.0910 4.6733 4.5616 4.2059 1.7909 1.7727
Maximum atom distance is 5.2674Å 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 125.831 C1 C2 O4 110.922
C2 O4 C5 114.644 O3 C2 O4 123.247
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.448 C2 C1 H7 110.037
C2 C1 H8 110.037 O4 C5 H9 105.803
O4 C5 H10 110.616 O4 C5 H11 110.616
H6 C1 H7 109.964 H6 C1 H8 109.964
H7 C1 H8 107.367 H9 C5 H10 110.565
H9 C5 H11 110.565 H10 C5 H11 108.670

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