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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

HF/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2949 -0.0143 0.0000   -2.0871 0.9546 0.0000
C2 -0.8849 -0.5400 0.0000   -1.0301 -0.1166 0.0000
O3 0.0000 0.4469 0.0000   0.1884 0.4052 0.0000
O4 -0.5863 -1.6903 0.0000   -1.2443 -1.2855 0.0000
C5 1.3793 0.0924 0.0000   1.2896 -0.4978 0.0000
C6 2.1783 1.3784 0.0000   2.5564 0.3315 0.0000
H7 -2.9899 -0.8408 0.0000   -3.0656 0.4982 0.0000
H8 -2.4544 0.6054 0.8748   -1.9704 1.5838 0.8748
H9 -2.4544 0.6054 -0.8748   -1.9704 1.5838 -0.8748
H10 1.5883 -0.5086 0.8744   1.2258 -1.1308 0.8744
H11 1.5883 -0.5086 -0.8744   1.2258 -1.1308 -0.8744
H12 3.2399 1.1535 0.0000   3.4243 -0.3200 0.0000
H13 1.9532 1.9714 -0.8792   2.6023 0.9641 -0.8792
H14 1.9532 1.9714 0.8792   2.6023 0.9641 0.8792
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5048 2.3408 2.3934 3.6757 4.6851 1.0798 1.0839 1.0839 4.0110 4.0110 5.6567 4.7711 4.7711
C2 1.5048 1.3256 1.1884 2.3509 3.6144 2.1263 2.1309 2.1309 2.6234 2.6234 4.4590 3.8904 3.8904
O3 2.3408 1.3256 2.2161 1.4241 2.3691 3.2554 2.6105 2.6105 2.0494 2.0494 3.3161 2.6291 2.6291
O4 2.3934 1.1884 2.2161 2.6535 4.1303 2.5493 3.0863 3.0863 2.6248 2.6248 4.7673 4.5420 4.5420
C5 3.6757 2.3509 1.4241 2.6535 1.5141 4.4677 3.9656 3.9656 1.0814 1.0814 2.1420 2.1525 2.1525
C6 4.6851 3.6144 2.3691 4.1303 1.5141 5.6245 4.7776 4.7776 2.1618 2.1618 1.0852 1.0841 1.0841
H7 1.0798 2.1263 3.2554 2.5493 4.4677 5.6245 1.7730 1.7730 4.6727 4.6727 6.5412 5.7546 5.7546
H8 1.0839 2.1309 2.6105 3.0863 3.9656 4.7776 1.7730 1.7497 4.1934 4.5436 5.7872 4.9366 4.6145
H9 1.0839 2.1309 2.6105 3.0863 3.9656 4.7776 1.7730 1.7497 4.5436 4.1934 5.7872 4.6145 4.9366
H10 4.0110 2.6234 2.0494 2.6248 1.0814 2.1618 4.6727 4.1934 4.5436 1.7488 2.5011 3.0592 2.5067
H11 4.0110 2.6234 2.0494 2.6248 1.0814 2.1618 4.6727 4.5436 4.1934 1.7488 2.5011 2.5067 3.0592
H12 5.6567 4.4590 3.3161 4.7673 2.1420 1.0852 6.5412 5.7872 5.7872 2.5011 2.5011 1.7599 1.7599
H13 4.7711 3.8904 2.6291 4.5420 2.1525 1.0841 5.7546 4.9366 4.6145 3.0592 2.5067 1.7599 1.7584
H14 4.7711 3.8904 2.6291 4.5420 2.1525 1.0841 5.7546 4.6145 4.9366 2.5067 3.0592 1.7599 1.7584
Maximum atom distance is 6.5412Å 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 111.435 C1 C2 O4 125.002
C2 O3 C5 117.467 O3 C2 O4 123.563
O3 C5 C6 107.439
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.613 C2 C1 H8 109.731
C2 C1 H9 109.731 O3 C5 H10 108.999
O3 C5 H11 108.999 C5 C6 H12 109.895
C5 C6 H13 110.795 C5 C6 H14 110.795
C6 C5 H10 111.718 C6 C5 H11 111.718
H7 C1 H8 110.055 H7 C1 H9 110.055
H8 C1 H9 107.631 H10 C5 H11 107.914
H12 C6 H13 108.448 H12 C6 H14 108.448
H13 C6 H14 108.388

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