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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

B3LYPultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3156 0.0271 0.0000   -2.1111 0.9519 0.0000
C2 -0.9102 -0.5242 0.0000   -1.0439 -0.1159 0.0000
O3 0.0000 0.4789 0.0000   0.1917 0.4388 0.0000
O4 -0.6116 -1.6969 0.0000   -1.2399 -1.3100 0.0000
C5 1.3869 0.0693 0.0000   1.2987 -0.4917 0.0000
C6 2.2325 1.3269 0.0000   2.5771 0.3221 0.0000
H7 -3.0343 -0.8007 0.0000   -3.1011 0.4811 0.0000
H8 -2.4702 0.6622 0.8860   -1.9984 1.5959 0.8860
H9 -2.4702 0.6622 -0.8860   -1.9984 1.5959 -0.8860
H10 1.5739 -0.5571 0.8872   1.2192 -1.1406 0.8872
H11 1.5739 -0.5571 -0.8872   1.2192 -1.1406 -0.8872
H12 3.3016 1.0611 0.0000   3.4502 -0.3496 0.0000
H13 2.0282 1.9392 -0.8923   2.6349 0.9649 -0.8923
H14 2.0282 1.9392 0.8923   2.6349 0.9649 0.8923
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5097 2.3593 2.4239 3.7028 4.7303 1.0963 1.1011 1.1011 4.0319 4.0319 5.7116 4.8292 4.8292
C2 1.5097 1.3545 1.2101 2.3725 3.6473 2.1421 2.1509 2.1509 2.6379 2.6379 4.5002 3.9368 3.9368
O3 2.3593 1.3545 2.2601 1.4461 2.3882 3.2931 2.6307 2.6307 2.0826 2.0826 3.3525 2.6537 2.6537
O4 2.4239 1.2101 2.2601 2.6672 4.1512 2.5831 3.1312 3.1312 2.6197 2.6197 4.7874 4.5810 4.5810
C5 3.7028 2.3725 1.4461 2.6672 1.5154 4.5061 4.0017 4.0017 1.1020 1.1020 2.1563 2.1688 2.1688
C6 4.7303 3.6473 2.3882 4.1512 1.5154 5.6804 4.8314 4.8314 2.1841 2.1841 1.1016 1.1013 1.1013
H7 1.0963 2.1421 3.2931 2.5831 4.5061 5.6804 1.8010 1.8010 4.6991 4.6991 6.6038 5.8252 5.8252
H8 1.1011 2.1509 2.6307 3.1312 4.0017 4.8314 1.8010 1.7720 4.2239 4.5810 5.8530 5.0028 4.6761
H9 1.1011 2.1509 2.6307 3.1312 4.0017 4.8314 1.8010 1.7720 4.5810 4.2239 5.8530 4.6761 5.0028
H10 4.0319 2.6379 2.0826 2.6197 1.1020 2.1841 4.6991 4.2239 4.5810 1.7744 2.5280 3.0991 2.5373
H11 4.0319 2.6379 2.0826 2.6197 1.1020 2.1841 4.6991 4.5810 4.2239 1.7744 2.5280 2.5373 3.0991
H12 5.7116 4.5002 3.3525 4.7874 2.1563 1.1016 6.6038 5.8530 5.8530 2.5280 2.5280 1.7857 1.7857
H13 4.8292 3.9368 2.6537 4.5810 2.1688 1.1013 5.8252 5.0028 4.6761 3.0991 2.5373 1.7857 1.7846
H14 4.8292 3.9368 2.6537 4.5810 2.1688 1.1013 5.8252 4.6761 5.0028 2.5373 3.0991 1.7857 1.7846
Maximum atom distance is 6.6038Å 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 110.803 C1 C2 O4 125.697
C2 O3 C5 115.768 O3 C2 O4 123.499
O3 C5 C6 107.467
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.550 C2 C1 H8 109.958
C2 C1 H9 109.958 O3 C5 H10 108.885
O3 C5 H11 108.885 C5 C6 H12 109.954
C5 C6 H13 110.966 C5 C6 H14 110.966
C6 C5 H10 112.151 C6 C5 H11 112.151
H7 C1 H8 110.095 H7 C1 H9 110.095
H8 C1 H9 107.158 H10 C5 H11 107.230
H12 C6 H13 108.314 H12 C6 H14 108.314
H13 C6 H14 108.237

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