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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2933 -0.0147 0.0000   -2.0866 0.9516 0.0000
C2 -0.8849 -0.5382 0.0000   -1.0292 -0.1159 0.0000
O3 0.0000 0.4425 0.0000   0.1862 0.4014 0.0000
O4 -0.5905 -1.6851 0.0000   -1.2447 -1.2802 0.0000
C5 1.3784 0.0945 0.0000   1.2902 -0.4942 0.0000
C6 2.1793 1.3755 0.0000   2.5558 0.3310 0.0000
H7 -2.9862 -0.8402 0.0000   -3.0625 0.4941 0.0000
H8 -2.4502 0.6042 0.8739   -1.9686 1.5790 0.8739
H9 -2.4502 0.6042 -0.8739   -1.9686 1.5790 -0.8739
H10 1.5892 -0.5059 0.8736   1.2289 -1.1276 0.8736
H11 1.5892 -0.5059 -0.8736   1.2289 -1.1276 -0.8736
H12 3.2376 1.1430 0.0000   3.4180 -0.3252 0.0000
H13 1.9591 1.9690 -0.8784   2.6058 0.9620 -0.8784
H14 1.9591 1.9690 0.8784   2.6058 0.9620 0.8784
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5025 2.3384 2.3853 3.6733 4.6837 1.0778 1.0823 1.0823 4.0098 4.0098 5.6507 4.7739 4.7739
C2 1.5025 1.3209 1.1841 2.3501 3.6127 2.1228 2.1257 2.1257 2.6241 2.6241 4.4521 3.8918 3.8918
O3 2.3384 1.3209 2.2080 1.4216 2.3706 3.2500 2.6064 2.6064 2.0465 2.0465 3.3125 2.6344 2.6344
O4 2.3853 1.1841 2.2080 2.6540 4.1279 2.5402 3.0762 3.0762 2.6278 2.6278 4.7595 4.5415 4.5415
C5 3.6733 2.3501 1.4216 2.6540 1.5108 4.4635 3.9600 3.9600 1.0808 1.0808 2.1345 2.1501 2.1501
C6 4.6837 3.6127 2.3706 4.1279 1.5108 5.6206 4.7740 4.7740 2.1566 2.1566 1.0835 1.0827 1.0827
H7 1.0778 2.1228 3.2500 2.5402 4.4635 5.6206 1.7712 1.7712 4.6700 4.6700 6.5321 5.7550 5.7550
H8 1.0823 2.1257 2.6064 3.0762 3.9600 4.7740 1.7712 1.7478 4.1892 4.5391 5.7797 4.9372 4.6158
H9 1.0823 2.1257 2.6064 3.0762 3.9600 4.7740 1.7712 1.7478 4.5391 4.1892 5.7797 4.6158 4.9372
H10 4.0098 2.6241 2.0465 2.6278 1.0808 2.1566 4.6700 4.1892 4.5391 1.7472 2.4898 3.0547 2.5024
H11 4.0098 2.6241 2.0465 2.6278 1.0808 2.1566 4.6700 4.5391 4.1892 1.7472 2.4898 2.5024 3.0547
H12 5.6507 4.4521 3.3125 4.7595 2.1345 1.0835 6.5321 5.7797 5.7797 2.4898 2.4898 1.7573 1.7573
H13 4.7739 3.8918 2.6344 4.5415 2.1501 1.0827 5.7550 4.9372 4.6158 3.0547 2.5024 1.7573 1.7567
H14 4.7739 3.8918 2.6344 4.5415 2.1501 1.0827 5.7550 4.6158 4.9372 2.5024 3.0547 1.7573 1.7567
Maximum atom distance is 6.5321Å 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 111.672 C1 C2 O4 124.786
C2 O3 C5 117.893 O3 C2 O4 123.542
O3 C5 C6 107.844
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.615 C2 C1 H8 109.581
C2 C1 H9 109.581 O3 C5 H10 108.974
O3 C5 H11 108.974 C5 C6 H12 109.623
C5 C6 H13 110.918 C5 C6 H14 110.918
C6 C5 H10 111.567 C6 C5 H11 111.567
H7 C1 H8 110.169 H7 C1 H9 110.169
H8 C1 H9 107.698 H10 C5 H11 107.862
H12 C6 H13 108.434 H12 C6 H14 108.434
H13 C6 H14 108.441

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