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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3315 0.0424 0.0000   -2.1243 0.9616 0.0000
C2 -0.9197 -0.5276 0.0000   -1.0534 -0.1205 0.0000
O3 0.0000 0.4867 0.0000   0.1926 0.4470 0.0000
O4 -0.6270 -1.7091 0.0000   -1.2522 -1.3214 0.0000
C5 1.3984 0.0631 0.0000   1.3092 -0.4955 0.0000
C6 2.2593 1.3239 0.0000   2.5988 0.3218 0.0000
H7 -3.0554 -0.7805 0.0000   -3.1149 0.4924 0.0000
H8 -2.4864 0.6773 0.8857   -2.0154 1.6059 0.8857
H9 -2.4864 0.6773 -0.8857   -2.0154 1.6059 -0.8857
H10 1.5788 -0.5641 0.8876   1.2267 -1.1428 0.8876
H11 1.5788 -0.5641 -0.8876   1.2267 -1.1428 -0.8876
H12 3.3250 1.0471 0.0000   3.4679 -0.3542 0.0000
H13 2.0612 1.9373 -0.8920   2.6596 0.9634 -0.8920
H14 2.0612 1.9373 0.8920   2.6596 0.9634 0.8920
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5225 2.3734 2.4440 3.7299 4.7662 1.0960 1.1007 1.1007 4.0554 4.0554 5.7450 4.8664 4.8664
C2 1.5225 1.3692 1.2172 2.3922 3.6788 2.1507 2.1658 2.1658 2.6517 2.6517 4.5273 3.9695 3.9695
O3 2.3734 1.3692 2.2836 1.4612 2.4094 3.3078 2.6464 2.6464 2.0940 2.0940 3.3719 2.6737 2.6737
O4 2.4440 1.2172 2.2836 2.6913 4.1869 2.5999 3.1523 3.1523 2.6390 2.6390 4.8181 4.6172 4.6172
C5 3.7299 2.3922 1.4612 2.6913 1.5267 4.5330 4.0316 4.0316 1.1017 1.1017 2.1633 2.1789 2.1789
C6 4.7662 3.6788 2.4094 4.1869 1.5267 5.7162 4.8708 4.8708 2.1944 2.1944 1.1011 1.1005 1.1005
H7 1.0960 2.1507 3.3078 2.5999 4.5330 5.7162 1.7981 1.7981 4.7234 4.7234 6.6370 5.8619 5.8619
H8 1.1007 2.1658 2.6464 3.1523 4.0316 4.8708 1.7981 1.7715 4.2506 4.6056 5.8901 5.0428 4.7190
H9 1.1007 2.1658 2.6464 3.1523 4.0316 4.8708 1.7981 1.7715 4.6056 4.2506 5.8901 4.7190 5.0428
H10 4.0554 2.6517 2.0940 2.6390 1.1017 2.1944 4.7234 4.2506 4.6056 1.7752 2.5363 3.1075 2.5475
H11 4.0554 2.6517 2.0940 2.6390 1.1017 2.1944 4.7234 4.6056 4.2506 1.7752 2.5363 2.5475 3.1075
H12 5.7450 4.5273 3.3719 4.8181 2.1633 1.1011 6.6370 5.8901 5.8901 2.5363 2.5363 1.7847 1.7847
H13 4.8664 3.9695 2.6737 4.6172 2.1789 1.1005 5.8619 5.0428 4.7190 3.1075 2.5475 1.7847 1.7840
H14 4.8664 3.9695 2.6737 4.6172 2.1789 1.1005 5.8619 4.7190 5.0428 2.5475 3.1075 1.7847 1.7840
Maximum atom distance is 6.6370Å 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 110.213 C1 C2 O4 125.900
C2 O3 C5 115.345 O3 C2 O4 123.888
O3 C5 C6 107.470
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.355 C2 C1 H8 110.273
C2 C1 H9 110.273 O3 C5 H10 108.770
O3 C5 H11 108.770 C5 C6 H12 109.761
C5 C6 H13 111.028 C5 C6 H14 111.028
C6 C5 H10 112.198 C6 C5 H11 112.198
H7 C1 H8 109.878 H7 C1 H9 109.878
H8 C1 H9 107.162 H10 C5 H11 107.350
H12 C6 H13 108.319 H12 C6 H14 108.319
H13 C6 H14 108.297

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