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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

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1276 1.4918 0.0000   1.7732 0.5939 0.0000
C2 0.0000 0.4948 0.0000   0.4690 -0.1575 0.0000
O3 -1.1740 0.7635 0.0000   0.3500 -1.3560 0.0000
O4 0.4733 -0.7700 0.0000   -0.5793 0.6939 0.0000
C5 -0.5208 -1.8070 0.0000   -1.8788 0.0816 0.0000
H6 0.7209 2.4981 0.0000   2.5976 -0.1120 0.0000
H7 1.7562 1.3436 0.8781   1.8328 1.2370 0.8781
H8 1.7562 1.3436 -0.8781   1.8328 1.2370 -0.8781
H9 0.0311 -2.7420 0.0000   -2.5894 0.9025 0.0000
H10 -1.1496 -1.7342 0.8857   -2.0100 -0.5377 0.8857
H11 -1.1496 -1.7342 -0.8857   -2.0100 -0.5377 -0.8857
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5052 2.4141 2.3546 3.6878 1.0853 1.0900 1.0900 4.3735 4.0469 4.0469
C2 1.5052 1.2044 1.3505 2.3600 2.1291 2.1391 2.1391 3.2369 2.6598 2.6598
O3 2.4141 1.2044 2.2507 2.6522 2.5690 3.1135 3.1135 3.7069 2.6502 2.6502
O4 2.3546 1.3505 2.2507 1.4365 3.2775 2.6237 2.6237 2.0209 2.0852 2.0852
C5 3.6878 2.3600 2.6522 1.4365 4.4806 3.9852 3.9852 1.0857 1.0887 1.0887
H6 1.0853 2.1291 2.5690 3.2775 4.4806 1.7820 1.7820 5.2853 4.7113 4.7113
H7 1.0900 2.1391 3.1135 2.6237 3.9852 1.7820 1.7561 4.5209 4.2328 4.5856
H8 1.0900 2.1391 3.1135 2.6237 3.9852 1.7820 1.7561 4.5209 4.5856 4.2328
H9 4.3735 3.2369 3.7069 2.0209 1.0857 5.2853 4.5209 4.5209 1.7872 1.7872
H10 4.0469 2.6598 2.6502 2.0852 1.0887 4.7113 4.2328 4.5856 1.7872 1.7714
H11 4.0469 2.6598 2.6502 2.0852 1.0887 4.7113 4.5856 4.2328 1.7872 1.7714
Maximum atom distance is 5.2853Å 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 125.622 C1 C2 O4 110.968
C2 O4 C5 115.693 O3 C2 O4 123.410
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.481 C2 C1 H7 109.994
C2 C1 H8 109.994 O4 C5 H9 105.655
O4 C5 H10 110.577 O4 C5 H11 110.577
H6 C1 H7 110.010 H6 C1 H8 110.010
H7 C1 H8 107.326 H9 C5 H10 110.562
H9 C5 H11 110.562 H10 C5 H11 108.889

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