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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

BLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1524 1.4979 0.0000   1.2148 -1.4477 0.0007
C2 0.0000 0.5039 0.0000   0.0213 -0.5035 0.0003
O3 -1.1903 0.7786 0.0000   -1.1562 -0.8283 0.0008
O4 0.4832 -0.7853 0.0000   0.4495 0.8050 -0.0006
C5 -0.5399 -1.8187 0.0000   -0.6165 1.7942 -0.0011
H6 0.7518 2.5258 0.0000   0.8581 -2.4917 0.0015
H7 1.7923 1.3397 0.8912   1.8476 -1.2620 0.8916
H8 1.7923 1.3397 -0.8912   1.8472 -1.2631 -0.8907
H9 0.0105 -2.7759 0.0000   -0.1070 2.7739 -0.0018
H10 -1.1824 -1.7370 0.8993   -1.2548 1.6860 0.8984
H11 -1.1824 -1.7370 -0.8993   -1.2551 1.6848 -0.9001
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5218 2.4506 2.3792 3.7234 1.1033 1.1084 1.1084 4.4237 4.0896 4.0896
C2 1.5218 1.2215 1.3768 2.3846 2.1572 2.1691 2.1691 3.2798 2.6886 2.6886
O3 2.4506 1.2215 2.2904 2.6775 2.6124 3.1630 3.1630 3.7518 2.6715 2.6715
O4 2.3792 1.3768 2.2904 1.4542 3.3220 2.6502 2.6502 2.0460 2.1186 2.1186
C5 3.7234 2.3846 2.6775 1.4542 4.5325 4.0260 4.0260 1.1042 1.1082 1.1082
H6 1.1033 2.1572 2.6124 3.3220 4.5325 1.8121 1.8121 5.3533 4.7667 4.7667
H7 1.1084 2.1691 3.1630 2.6502 4.0260 1.8121 1.7823 4.5724 4.2796 4.6390
H8 1.1084 2.1691 3.1630 2.6502 4.0260 1.8121 1.7823 4.5724 4.6390 4.2796
H9 4.4237 3.2798 3.7518 2.0460 1.1042 5.3533 4.5724 4.5724 1.8197 1.8197
H10 4.0896 2.6886 2.6715 2.1186 1.1082 4.7667 4.2796 4.6390 1.8197 1.7985
H11 4.0896 2.6886 2.6715 2.1186 1.1082 4.7667 4.6390 4.2796 1.8197 1.7985
Maximum atom distance is 5.3533Å 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 126.228 C1 C2 O4 110.234
C2 O4 C5 114.744 O3 C2 O4 123.538
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.486 C2 C1 H7 110.115
C2 C1 H8 110.115 O4 C5 H9 105.385
O4 C5 H10 110.823 O4 C5 H11 110.823
H6 C1 H7 110.037 H6 C1 H8 110.037
H7 C1 H8 107.023 H9 C5 H10 110.669
H9 C5 H11 110.669 H10 C5 H11 108.474

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