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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1442 1.4906 0.0000   1.0442 1.5623 0.0000
C2 0.0000 0.5153 0.0000   0.4880 0.1655 0.0000
O3 -1.1976 0.7589 0.0000   1.1033 -0.8905 0.0000
O4 0.4935 -0.7688 0.0000   -0.8866 0.2205 0.0000
C5 -0.5345 -1.8148 0.0000   -1.5470 -1.0890 0.0000
H6 0.7561 2.5086 0.0000   2.1330 1.5216 0.0000
H7 1.7682 1.3214 0.8830   0.6836 2.0989 0.8830
H8 1.7682 1.3214 -0.8830   0.6836 2.0989 -0.8830
H9 0.0191 -2.7525 0.0000   -2.6128 -0.8658 0.0000
H10 -1.1684 -1.7331 0.8870   -1.2661 -1.6630 0.8870
H11 -1.1684 -1.7331 -0.8870   -1.2661 -1.6630 -0.8870
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5034 2.4535 2.3512 3.7072 1.0895 1.0944 1.0944 4.3897 4.0653 4.0653
C2 1.5034 1.2222 1.3757 2.3906 2.1319 2.1345 2.1345 3.2678 2.6846 2.6846
O3 2.4535 1.2222 2.2791 2.6578 2.6227 3.1452 3.1452 3.7162 2.6453 2.6453
O4 2.3512 1.3757 2.2791 1.4666 3.2879 2.6026 2.6026 2.0396 2.1163 2.1163
C5 3.7072 2.3906 2.6578 1.4666 4.5120 3.9897 3.9897 1.0889 1.0933 1.0933
H6 1.0895 2.1319 2.6227 3.2879 4.5120 1.7927 1.7927 5.3125 4.7416 4.7416
H7 1.0944 2.1345 3.1452 2.6026 3.9897 1.7927 1.7660 4.5205 4.2371 4.5919
H8 1.0944 2.1345 3.1452 2.6026 3.9897 1.7927 1.7660 4.5205 4.5919 4.2371
H9 4.3897 3.2678 3.7162 2.0396 1.0889 5.3125 4.5205 4.5205 1.7989 1.7989
H10 4.0653 2.6846 2.6453 2.1163 1.0933 4.7416 4.2371 4.5919 1.7989 1.7740
H11 4.0653 2.6846 2.6453 2.1163 1.0933 4.7416 4.5919 4.2371 1.7989 1.7740
Maximum atom distance is 5.3125Å 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 128.057 C1 C2 O4 109.419
C2 O4 C5 114.471 O3 C2 O4 122.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.575 C2 C1 H7 109.490
C2 C1 H8 109.490 O4 C5 H9 104.936
O4 C5 H10 110.677 O4 C5 H11 110.677
H6 C1 H7 110.338 H6 C1 H8 110.338
H7 C1 H8 107.578 H9 C5 H10 111.048
H9 C5 H11 111.048 H10 C5 H11 108.452

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