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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1192 1.5008 0.0000   1.0644 1.5402 0.0000
C2 0.0000 0.4934 0.0000   0.4675 0.1577 0.0000
O3 -1.1847 0.7519 0.0000   1.0911 -0.8823 0.0000
O4 0.4841 -0.7691 0.0000   -0.8835 0.2129 0.0000
C5 -0.5118 -1.8064 0.0000   -1.5481 -1.0623 0.0000
H6 0.6993 2.5020 0.0000   2.1473 1.4623 0.0000
H7 1.7433 1.3542 0.8808   0.7260 2.0847 0.8808
H8 1.7433 1.3542 -0.8808   0.7260 2.0847 -0.8808
H9 0.0460 -2.7373 0.0000   -2.6085 -0.8313 0.0000
H10 -1.1359 -1.7310 0.8880   -1.2771 -1.6296 0.8880
H11 -1.1359 -1.7310 -0.8880   -1.2771 -1.6296 -0.8880
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5059 2.4227 2.3571 3.6875 1.0857 1.0894 1.0894 4.3719 4.0396 4.0396
C2 1.5059 1.2126 1.3521 2.3560 2.1269 2.1344 2.1344 3.2310 2.6507 2.6507
O3 2.4227 1.2126 2.2580 2.6453 2.5715 3.1164 3.1164 3.6999 2.6373 2.6373
O4 2.3571 1.3521 2.2580 1.4380 3.2782 2.6210 2.6210 2.0164 2.0828 2.0828
C5 3.6875 2.3560 2.6453 1.4380 4.4754 3.9813 3.9813 1.0853 1.0880 1.0880
H6 1.0857 2.1269 2.5715 3.2782 4.4754 1.7841 1.7841 5.2799 4.6984 4.6984
H7 1.0894 2.1344 3.1164 2.6210 3.9813 1.7841 1.7616 4.5163 4.2199 4.5756
H8 1.0894 2.1344 3.1164 2.6210 3.9813 1.7841 1.7616 4.5163 4.5756 4.2199
H9 4.3719 3.2310 3.6999 2.0164 1.0853 5.2799 4.5163 4.5163 1.7883 1.7883
H10 4.0396 2.6507 2.6373 2.0828 1.0880 4.6984 4.2199 4.5756 1.7883 1.7760
H11 4.0396 2.6507 2.6373 2.0828 1.0880 4.6984 4.5756 4.2199 1.7883 1.7760
Maximum atom distance is 5.2799Å 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 125.700 C1 C2 O4 111.011
C2 O4 C5 115.185 O3 C2 O4 123.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.237 C2 C1 H7 109.617
C2 C1 H8 109.617 O4 C5 H9 105.237
O4 C5 H10 110.321 O4 C5 H11 110.321
H6 C1 H7 110.223 H6 C1 H8 110.223
H7 C1 H8 107.908 H9 C5 H10 110.751
H9 C5 H11 110.751 H10 C5 H11 109.406

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