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Geometry for C4H8O2 (Ethyl acetate) 1A' CS

1910171554
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 INChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3768 0.0068 0.0000   -2.1632 0.9847 0.0000
C2 -0.9487 -0.5451 0.0000   -1.0890 -0.1062 0.0000
O3 0.0000 0.5036 0.0000   0.2073 0.4589 0.0000
O4 -0.6143 -1.7665 0.0000   -1.2870 -1.3570 0.0000
C5 1.4521 0.0821 0.0000   1.3572 -0.5230 0.0000
C6 2.2699 1.3907 0.0000   2.6411 0.3329 0.0000
H7 -3.0819 -0.8339 0.0000   -3.1519 0.5088 0.0000
H8 -2.5331 0.6339 0.8905   -2.0475 1.6205 0.8905
H9 -2.5331 0.6339 -0.8905   -2.0475 1.6205 -0.8905
H10 1.6282 -0.5320 0.8970   1.2648 -1.1552 0.8970
H11 1.6282 -0.5320 -0.8970   1.2648 -1.1552 -0.8970
H12 3.3470 1.1504 0.0000   3.5238 -0.3295 0.0000
H13 2.0397 1.9878 -0.8955   2.6772 0.9717 -0.8955
H14 2.0397 1.9878 0.8955   2.6772 0.9717 0.8955
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5310 2.4281 2.5003 3.8297 4.8483 1.0973 1.1003 1.1003 4.1394 4.1394 5.8369 4.9225 4.9225
C2 1.5310 1.4142 1.2664 2.4814 3.7559 2.1527 2.1664 2.1664 2.7286 2.7286 4.6182 4.0185 4.0185
O3 2.4281 1.4142 2.3518 1.5121 2.4371 3.3596 2.6882 2.6882 2.1280 2.1280 3.4089 2.6768 2.6768
O4 2.5003 1.2664 2.3518 2.7726 4.2763 2.6380 3.1995 3.1995 2.7124 2.7124 4.9193 4.6840 4.6840
C5 3.8297 2.4814 1.5121 2.7726 1.5431 4.6257 4.1206 4.1206 1.1013 1.1013 2.1752 2.1860 2.1860
C6 4.8483 3.7559 2.4371 4.2763 1.5431 5.7958 4.9431 4.9431 2.2166 2.2166 1.1036 1.1006 1.1006
H7 1.0973 2.1527 3.3596 2.6380 4.6257 5.7958 1.8025 1.8025 4.8043 4.8043 6.7282 5.9157 5.9157
H8 1.1003 2.1664 2.6882 3.1995 4.1206 4.9431 1.8025 1.7811 4.3216 4.6767 5.9695 5.0925 4.7690
H9 1.1003 2.1664 2.6882 3.1995 4.1206 4.9431 1.8025 1.7811 4.6767 4.3216 5.9695 4.7690 5.0925
H10 4.1394 2.7286 2.1280 2.7124 1.1013 2.2166 4.8043 4.3216 4.6767 1.7940 2.5669 3.1195 2.5531
H11 4.1394 2.7286 2.1280 2.7124 1.1013 2.2166 4.8043 4.6767 4.3216 1.7940 2.5669 2.5531 3.1195
H12 5.8369 4.6182 3.4089 4.9193 2.1752 1.1036 6.7282 5.9695 5.9695 2.5669 2.5669 1.7922 1.7922
H13 4.9225 4.0185 2.6768 4.6840 2.1860 1.1006 5.9157 5.0925 4.7690 3.1195 2.5531 1.7922 1.7909
H14 4.9225 4.0185 2.6768 4.6840 2.1860 1.1006 5.9157 4.7690 5.0925 2.5531 3.1195 1.7922 1.7909
Maximum atom distance is 6.7282Å between atoms H7 and H12.
picture of Ethyl acetate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 111.002 C1 C2 O4 126.446
C2 O3 C5 115.950 O3 C2 O4 122.552
O3 C5 C6 105.817
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 108.854 C2 C1 H8 109.752
C2 C1 H9 109.752 O3 C5 H10 108.000
O3 C5 H11 108.000 C5 C6 H12 109.425
C5 C6 H13 110.439 C5 C6 H14 110.439
C6 C5 H10 112.842 C6 C5 H11 112.842
H7 C1 H8 110.205 H7 C1 H9 110.205
H8 C1 H9 108.066 H10 C5 H11 109.077
H12 C6 H13 108.797 H12 C6 H14 108.797
H13 C6 H14 108.905

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