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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1127 1.4981 0.0000   1.7713 0.5873 0.0000
C2 0.0000 0.4910 0.0000   0.4662 -0.1538 0.0000
O3 -1.1826 0.7459 0.0000   0.3378 -1.3568 0.0000
O4 0.4812 -0.7658 0.0000   -0.5765 0.6969 0.0000
C5 -0.5045 -1.7999 0.0000   -1.8673 0.0849 0.0000
H6 0.6921 2.5027 0.0000   2.5935 -0.1269 0.0000
H7 1.7449 1.3567 0.8810   1.8350 1.2319 0.8810
H8 1.7449 1.3567 -0.8810   1.8350 1.2319 -0.8810
H9 0.0519 -2.7366 0.0000   -2.5825 0.9067 0.0000
H10 -1.1358 -1.7277 0.8890   -1.9966 -0.5373 0.8890
H11 -1.1358 -1.7277 -0.8890   -1.9966 -0.5373 -0.8890
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5008 2.4154 2.3503 3.6731 1.0891 1.0936 1.0936 4.3655 4.0313 4.0313
C2 1.5008 1.2098 1.3457 2.3457 2.1274 2.1378 2.1378 3.2279 2.6463 2.6463
O3 2.4154 1.2098 2.2480 2.6345 2.5692 3.1176 3.1176 3.6948 2.6288 2.6288
O4 2.3503 1.3457 2.2480 1.4286 3.2753 2.6226 2.6226 2.0170 2.0809 2.0809
C5 3.6731 2.3457 2.6345 1.4286 4.4658 3.9748 3.9748 1.0894 1.0928 1.0928
H6 1.0891 2.1274 2.5692 3.2753 4.4658 1.7883 1.7883 5.2782 4.6933 4.6933
H7 1.0936 2.1378 3.1176 2.6226 3.9748 1.7883 1.7620 4.5163 4.2204 4.5765
H8 1.0936 2.1378 3.1176 2.6226 3.9748 1.7883 1.7620 4.5163 4.5765 4.2204
H9 4.3655 3.2279 3.6948 2.0170 1.0894 5.2782 4.5163 4.5163 1.7941 1.7941
H10 4.0313 2.6463 2.6288 2.0809 1.0928 4.6933 4.2204 4.5765 1.7941 1.7779
H11 4.0313 2.6463 2.6288 2.0809 1.0928 4.6933 4.5765 4.2204 1.7941 1.7779
Maximum atom distance is 5.2782Å 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 125.687 C1 C2 O4 111.198
C2 O4 C5 115.421 O3 C2 O4 123.115
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.432 C2 C1 H7 109.987
C2 C1 H8 109.987 O4 C5 H9 105.665
O4 C5 H10 110.538 O4 C5 H11 110.538
H6 C1 H7 110.034 H6 C1 H8 110.034
H7 C1 H8 107.343 H9 C5 H10 110.601
H9 C5 H11 110.601 H10 C5 H11 108.879

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