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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.8174 -0.5310 0.0028   0.0857 -1.8914 0.0028
C2 -0.4725 0.1783 -0.0080   0.3216 -0.3894 -0.0080
O3 -0.3022 1.3932 -0.0009   1.4160 0.1648 -0.0009
O4 0.5596 -0.7303 -0.0112   -0.8721 0.2931 -0.0112
C5 1.9043 -0.1586 0.0072   -0.7662 1.7505 0.0072
H6 -2.6139 0.1973 -0.1933   1.0325 -2.4095 -0.1933
H7 -1.8416 -1.3369 -0.7460   -0.6691 -2.1751 -0.7460
H8 -1.9829 -0.9920 0.9905   -0.2971 -2.1973 0.9905
H9 2.5804 -1.0219 -0.0000   -1.8019 2.1110 -0.0000
H10 2.0632 0.4720 -0.8796   -0.2210 2.1049 -0.8796
H11 2.0498 0.4462 0.9141   -0.2410 2.0839 0.9141
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5205 2.4491 2.3853 3.7403 1.0970 1.1004 1.1026 4.4252 4.1041 4.0915
C2 1.5205 1.2268 1.3750 2.4006 2.1495 2.1714 2.1560 3.2804 2.6973 2.6989
O3 2.4491 1.2268 2.2917 2.6975 2.6098 3.2215 3.0817 3.7606 2.6862 2.6955
O4 2.3853 1.3750 2.2917 1.4613 3.3113 2.5833 2.7452 2.0418 2.1120 2.1122
C5 3.7403 2.4006 2.6975 1.4613 4.5366 3.9984 4.0954 1.0966 1.0997 1.0998
H6 1.0970 2.1495 2.6098 3.3113 4.5366 1.8044 1.7928 5.3391 4.7352 4.7999
H7 1.1004 2.1714 3.2215 2.5833 3.9984 1.8044 1.7761 4.4956 4.3056 4.5911
H8 1.1026 2.1560 3.0817 2.7452 4.0954 1.7928 1.7761 4.6697 4.6917 4.2822
H9 4.4252 3.2804 3.7606 2.0418 1.0966 5.3391 4.4956 4.6697 1.8092 1.8091
H10 4.1041 2.6973 2.6862 2.1120 1.0997 4.7352 4.3056 4.6917 1.8092 1.7940
H11 4.0915 2.6989 2.6955 2.1122 1.0998 4.7999 4.5911 4.2822 1.8091 1.7940
Maximum atom distance is 5.3391Å 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 125.778 C1 C2 O4 110.835
C2 O4 C5 115.601 O3 C2 O4 123.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.350 C2 C1 H7 110.872
C2 C1 H8 109.527 O4 C5 H9 105.027
O4 C5 H10 110.317 O4 C5 H11 110.321
H6 C1 H7 110.404 H6 C1 H8 109.193
H7 C1 H8 107.459 H9 C5 H10 110.921
H9 C5 H11 110.901 H10 C5 H11 109.301

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