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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1621 1.5066 0.0000   1.0683 1.5745 0.0000
C2 0.0000 0.5091 0.0000   0.4836 0.1590 0.0000
O3 -1.1903 0.7948 0.0000   1.1268 -0.8825 0.0000
O4 0.4658 -0.7757 0.0000   -0.8824 0.2002 0.0000
C5 -0.5600 -1.8018 0.0000   -1.5368 -1.0947 0.0000
H6 0.7597 2.5289 0.0000   2.1651 1.5115 0.0000
H7 1.7918 1.3434 0.8905   0.7166 2.1217 0.8905
H8 1.7918 1.3434 -0.8905   0.7166 2.1217 -0.8905
H9 -0.0177 -2.7576 0.0000   -2.6141 -0.8780 0.0000
H10 -1.1934 -1.7140 0.8973   -1.2556 -1.6690 0.8973
H11 -1.1934 -1.7140 -0.8973   -1.2556 -1.6690 -0.8973
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 H6 H7 H8 H9 H10 H11
C1 1.5315 2.4577 2.3861 3.7297 1.0987 1.1028 1.1028 4.4243 4.0897 4.0897
C2 1.5315 1.2241 1.3666 2.3777 2.1580 2.1678 2.1678 3.2667 2.6779 2.6779
O3 2.4577 1.2241 2.2824 2.6721 2.6095 3.1602 3.1602 3.7409 2.6645 2.6645
O4 2.3861 1.3666 2.2824 1.4509 3.3176 2.6536 2.6536 2.0400 2.1068 2.1068
C5 3.7297 2.3777 2.6721 1.4509 4.5273 4.0269 4.0269 1.0989 1.1018 1.1018
H6 1.0987 2.1580 2.6095 3.3176 4.5273 1.8066 1.8066 5.3433 4.7562 4.7562
H7 1.1028 2.1678 3.1602 2.6536 4.0269 1.8066 1.7810 4.5700 4.2730 4.6319
H8 1.1028 2.1678 3.1602 2.6536 4.0269 1.8066 1.7810 4.5700 4.6319 4.2730
H9 4.4243 3.2667 3.7409 2.0400 1.0989 5.3433 4.5700 4.5700 1.8101 1.8101
H10 4.0897 2.6779 2.6645 2.1068 1.1018 4.7562 4.2730 4.6319 1.8101 1.7945
H11 4.0897 2.6779 2.6645 2.1068 1.1018 4.7562 4.6319 4.2730 1.8101 1.7945
Maximum atom distance is 5.3433Å 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 125.857 C1 C2 O4 110.714
C2 O4 C5 115.081 O3 C2 O4 123.429
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 109.157 C2 C1 H7 109.686
C2 C1 H8 109.686 O4 C5 H9 105.439
O4 C5 H10 110.493 O4 C5 H11 110.493
H6 C1 H7 110.295 H6 C1 H8 110.295
H7 C1 H8 107.706 H9 C5 H10 110.671
H9 C5 H11 110.671 H10 C5 H11 109.045

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