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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

B3LYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3191 0.0218 0.0000   -2.1150 0.9516 0.0000
C2 -0.9129 -0.5233 0.0000   -1.0462 -0.1125 0.0000
O3 0.0000 0.4769 0.0000   0.1916 0.4367 0.0000
O4 -0.6148 -1.6988 0.0000   -1.2454 -1.3088 0.0000
C5 1.3930 0.0728 0.0000   1.3049 -0.4929 0.0000
C6 2.2355 1.3334 0.0000   2.5829 0.3230 0.0000
H7 -3.0300 -0.8092 0.0000   -3.0998 0.4761 0.0000
H8 -2.4766 0.6524 0.8852   -2.0059 1.5923 0.8852
H9 -2.4766 0.6524 -0.8852   -2.0059 1.5923 -0.8852
H10 1.5767 -0.5472 0.8873   1.2240 -1.1345 0.8873
H11 1.5767 -0.5472 -0.8873   1.2240 -1.1345 -0.8873
H12 3.3003 1.0619 0.0000   3.4489 -0.3533 0.0000
H13 2.0344 1.9423 -0.8914   2.6433 0.9614 -0.8914
H14 2.0344 1.9423 0.8914   2.6433 0.9614 0.8914
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5082 2.3634 2.4218 3.7125 4.7397 1.0935 1.0982 1.0982 4.0359 4.0359 5.7149 4.8411 4.8411
C2 1.5082 1.3541 1.2128 2.3817 3.6551 2.1363 2.1473 2.1473 2.6431 2.6431 4.5016 3.9446 3.9446
O3 2.3634 1.3541 2.2609 1.4504 2.3940 3.2916 2.6359 2.6359 2.0789 2.0789 3.3518 2.6610 2.6610
O4 2.4218 1.2128 2.2609 2.6777 4.1616 2.5738 3.1270 3.1270 2.6298 2.6298 4.7906 4.5902 4.5902
C5 3.7125 2.3817 1.4504 2.6777 1.5162 4.5101 4.0116 4.0116 1.0980 1.0980 2.1485 2.1681 2.1681
C6 4.7397 3.6551 2.3940 4.1616 1.5162 5.6847 4.8426 4.8426 2.1813 2.1813 1.0988 1.0981 1.0981
H7 1.0935 2.1363 3.2916 2.5738 4.5101 5.6847 1.7961 1.7961 4.6986 4.6986 6.6010 5.8320 5.8320
H8 1.0982 2.1473 2.6359 3.1270 4.0116 4.8426 1.7961 1.7705 4.2270 4.5836 5.8586 5.0169 4.6917
H9 1.0982 2.1473 2.6359 3.1270 4.0116 4.8426 1.7961 1.7705 4.5836 4.2270 5.8586 4.6917 5.0169
H10 4.0359 2.6431 2.0789 2.6298 1.0980 2.1813 4.6986 4.2270 4.5836 1.7746 2.5194 3.0937 2.5312
H11 4.0359 2.6431 2.0789 2.6298 1.0980 2.1813 4.6986 4.5836 4.2270 1.7746 2.5194 2.5312 3.0937
H12 5.7149 4.5016 3.3518 4.7906 2.1485 1.0988 6.6010 5.8586 5.8586 2.5194 2.5194 1.7811 1.7811
H13 4.8411 3.9446 2.6610 4.5902 2.1681 1.0981 5.8320 5.0169 4.6917 3.0937 2.5312 1.7811 1.7829
H14 4.8411 3.9446 2.6610 4.5902 2.1681 1.0981 5.8320 4.6917 5.0169 2.5312 3.0937 1.7811 1.7829
Maximum atom distance is 6.6010Å 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 111.203 C1 C2 O4 125.417
C2 O3 C5 116.215 O3 C2 O4 123.380
O3 C5 C6 107.583
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.359 C2 C1 H8 109.949
C2 C1 H9 109.949 O3 C5 H10 108.541
O3 C5 H11 108.541 C5 C6 H12 109.455
C5 C6 H13 111.051 C5 C6 H14 111.051
C6 C5 H10 112.122 C6 C5 H11 112.122
H7 C1 H8 110.070 H7 C1 H9 110.070
H8 C1 H9 107.425 H10 C5 H11 107.826
H12 C6 H13 108.328 H12 C6 H14 108.328
H13 C6 H14 108.544

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