return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3COOCH3 (methyl acetate) 1A' CS

1910171554
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 INChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N

PBEPBE/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.8032 -0.5161 0.0005   -1.8235 0.4391 0.0005
C2 -0.4632 0.1813 -0.0017   -0.4551 -0.2008 -0.0016
O3 -0.2806 1.3819 -0.0001   -0.2216 -1.3926 0.0001
O4 0.5488 -0.7345 -0.0020   0.5171 0.7572 -0.0021
C5 1.8734 -0.1625 0.0013   1.8648 0.2419 0.0012
H6 -2.6047 0.2300 -0.0322   -2.5925 -0.3404 -0.0321
H7 -1.8867 -1.1921 -0.8632   -1.9356 1.1108 -0.8633
H8 -1.9097 -1.1339 0.9051   -1.9561 1.0519 0.9051
H9 2.5590 -1.0171 0.0040   2.5135 1.1248 0.0038
H10 2.0298 0.4581 -0.8923   2.0474 -0.3716 -0.8923
H11 2.0250 0.4595 0.8948   2.0427 -0.3730 0.8948
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5106 2.4333 2.3621 3.6935 1.0955 1.1000 1.1006 4.3909 4.0543 4.0505
C2 1.5106 1.2144 1.3649 2.3618 2.1422 2.1575 2.1551 3.2512 2.6617 2.6594
O3 2.4333 1.2144 2.2732 2.6504 2.5941 3.1544 3.1309 3.7173 2.6433 2.6396
O4 2.3621 1.3649 2.2732 1.4429 3.2978 2.6234 2.6507 2.0300 2.0996 2.0999
C5 3.6935 2.3618 2.6504 1.4429 4.4953 3.9932 4.0090 1.0956 1.0991 1.0992
H6 1.0955 2.1422 2.5941 3.2978 4.4953 1.7968 1.7949 5.3123 4.7191 4.7272
H7 1.1000 2.1575 3.1544 2.6234 3.9932 1.7968 1.7694 4.5329 4.2500 4.5957
H8 1.1006 2.1551 3.1309 2.6507 4.0090 1.7949 1.7694 4.5601 4.6135 4.2451
H9 4.3909 3.2512 3.7173 2.0300 1.0956 5.3123 4.5329 4.5601 1.8055 1.8053
H10 4.0543 2.6617 2.6433 2.0996 1.0991 4.7191 4.2500 4.6135 1.8055 1.7871
H11 4.0505 2.6594 2.6396 2.0999 1.0992 4.7272 4.5957 4.2451 1.8053 1.7871
Maximum atom distance is 5.3123Å 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 126.145 C1 C2 O4 110.358
C2 O4 C5 114.496 O3 C2 O4 123.497
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.540 C2 C1 H7 110.483
C2 C1 H8 110.254 O4 C5 H9 105.381
O4 C5 H10 110.648 O4 C5 H11 110.661
H6 C1 H7 109.852 H6 C1 H8 109.637
H7 C1 H8 107.040 H9 C5 H10 110.699
H9 C5 H11 110.668 H10 C5 H11 108.769

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