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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

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3695 0.1115 0.0000   -2.1794 0.9365 0.0000
C2 -0.9447 -0.4924 0.0000   -1.0574 -0.1293 0.0000
O3 0.0000 0.5630 0.0000   0.1977 0.5271 0.0000
O4 -0.6328 -1.6961 0.0000   -1.1882 -1.3658 0.0000
C5 1.3662 0.0157 0.0000   1.2847 -0.4651 0.0000
C6 2.3460 1.2058 0.0000   2.6200 0.3051 0.0000
H7 -3.1093 -0.6973 0.0000   -3.1561 0.4391 0.0000
H8 -2.5161 0.7374 0.8900   -2.0969 1.5740 0.8900
H9 -2.5161 0.7374 -0.8900   -2.0969 1.5740 -0.8900
H10 1.5229 -0.6227 0.8923   1.2072 -1.1179 0.8923
H11 1.5229 -0.6227 -0.8923   1.2072 -1.1179 -0.8923
H12 3.3785 0.8347 0.0000   3.4565 -0.4049 0.0000
H13 2.1957 1.8274 -0.8909   2.6976 0.9399 -0.8909
H14 2.1957 1.8274 0.8909   2.6976 0.9399 0.8909
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5475 2.4121 2.5066 3.7369 4.8408 1.0961 1.0979 1.0979 4.0603 4.0603 5.7933 4.9578 4.9578
C2 1.5475 1.4164 1.2434 2.3661 3.7030 2.1743 2.1849 2.1849 2.6272 2.6272 4.5223 4.0047 4.0047
O3 2.4121 1.4164 2.3460 1.4717 2.4325 3.3550 2.6746 2.6746 2.1264 2.1264 3.3894 2.6859 2.6859
O4 2.5066 1.2434 2.3460 2.6318 4.1586 2.6703 3.2032 3.2032 2.5682 2.5682 4.7430 4.6054 4.6054
C5 3.7369 2.3661 1.4717 2.6318 1.5415 4.5319 4.0478 4.0478 1.1084 1.1084 2.1726 2.1827 2.1827
C6 4.8408 3.7030 2.4325 4.1586 1.5415 5.7777 4.9650 4.9650 2.1948 2.1948 1.0971 1.0967 1.0967
H7 1.0961 2.1743 3.3550 2.6703 4.5319 5.7777 1.7895 1.7895 4.7180 4.7180 6.6662 5.9423 5.9423
H8 1.0979 2.1849 2.6746 3.2032 4.0478 4.9650 1.7895 1.7800 4.2619 4.6196 5.9622 5.1537 4.8362
H9 1.0979 2.1849 2.6746 3.2032 4.0478 4.9650 1.7895 1.7800 4.6196 4.2619 5.9622 4.8362 5.1537
H10 4.0603 2.6272 2.1264 2.5682 1.1084 2.1948 4.7180 4.2619 4.6196 1.7846 2.5226 3.1042 2.5409
H11 4.0603 2.6272 2.1264 2.5682 1.1084 2.1948 4.7180 4.6196 4.2619 1.7846 2.5226 2.5409 3.1042
H12 5.7933 4.5223 3.3894 4.7430 2.1726 1.0971 6.6662 5.9622 5.9622 2.5226 2.5226 1.7828 1.7828
H13 4.9578 4.0047 2.6859 4.6054 2.1827 1.0967 5.9423 5.1537 4.8362 3.1042 2.5409 1.7828 1.7819
H14 4.9578 4.0047 2.6859 4.6054 2.1827 1.0967 5.9423 4.8362 5.1537 2.5409 3.1042 1.7828 1.7819
Maximum atom distance is 6.6662Å 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 108.862 C1 C2 O4 127.495
C2 O3 C5 110.004 O3 C2 O4 123.643
O3 C5 C6 107.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.479 C2 C1 H8 110.206
C2 C1 H9 110.206 O3 C5 H10 110.211
O3 C5 H11 110.211 C5 C6 H12 109.701
C5 C6 H13 110.518 C5 C6 H14 110.518
C6 C5 H10 110.784 C6 C5 H11 110.784
H7 C1 H8 109.301 H7 C1 H9 109.301
H8 C1 H9 108.323 H10 C5 H11 107.234
H12 C6 H13 108.702 H12 C6 H14 108.702
H13 C6 H14 108.653

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