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Geometry for (Ethyl acetate) 1A' CS

1910171554
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 INChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3259 0.0611 0.0000   -2.1129 0.9743 0.0000
C2 -0.9342 -0.5330 0.0000   -1.0687 -0.1209 0.0000
O3 0.0000 0.4862 0.0000   0.1919 0.4467 0.0000
O4 -0.6244 -1.7188 0.0000   -1.2522 -1.3328 0.0000
C5 1.4189 0.0462 0.0000   1.3219 -0.5177 0.0000
C6 2.2447 1.3282 0.0000   2.5867 0.3343 0.0000
H7 -3.0633 -0.7410 0.0000   -3.1070 0.5284 0.0000
H8 -2.4536 0.6941 0.8834   -1.9804 1.6063 0.8834
H9 -2.4536 0.6941 -0.8834   -1.9804 1.6063 -0.8834
H10 1.6033 -0.5686 0.8855   1.2487 -1.1553 0.8855
H11 1.6033 -0.5686 -0.8855   1.2487 -1.1553 -0.8855
H12 3.3132 1.0897 0.0000   3.4743 -0.3067 0.0000
H13 2.0127 1.9229 -0.8878   2.6083 0.9723 -0.8878
H14 2.0127 1.9229 0.8878   2.6083 0.9723 0.8878
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5132 2.3645 2.4624 3.7449 4.7430 1.0895 1.0943 1.0943 4.0767 4.0767 5.7322 4.8040 4.8040
C2 1.5132 1.3826 1.2257 2.4233 3.6837 2.1392 2.1436 2.1436 2.6878 2.6878 4.5468 3.9375 3.9375
O3 2.3645 1.3826 2.2918 1.4856 2.3974 3.3000 2.6161 2.6161 2.1136 2.1136 3.3677 2.6274 2.6274
O4 2.4624 1.2257 2.2918 2.7001 4.1853 2.6276 3.1542 3.1542 2.6589 2.6589 4.8366 4.5831 4.5831
C5 3.7449 2.4233 1.4856 2.7001 1.5250 4.5508 4.0245 4.0245 1.0937 1.0937 2.1627 2.1594 2.1594
C6 4.7430 3.6837 2.3974 4.1853 1.5250 5.6971 4.8226 4.8226 2.1894 2.1894 1.0948 1.0935 1.0935
H7 1.0895 2.1392 3.3000 2.6276 4.5508 5.6971 1.7921 1.7921 4.7530 4.7530 6.6341 5.8009 5.8009
H8 1.0943 2.1436 2.6161 3.1542 4.0245 4.8226 1.7921 1.7669 4.2489 4.6025 5.8475 4.9594 4.6323
H9 1.0943 2.1436 2.6161 3.1542 4.0245 4.8226 1.7921 1.7669 4.6025 4.2489 5.8475 4.6323 4.9594
H10 4.0767 2.6878 2.1136 2.6589 1.0937 2.1894 4.7530 4.2489 4.6025 1.7710 2.5412 3.0855 2.5250
H11 4.0767 2.6878 2.1136 2.6589 1.0937 2.1894 4.7530 4.6025 4.2489 1.7710 2.5412 2.5250 3.0855
H12 5.7322 4.5468 3.3677 4.8366 2.1627 1.0948 6.6341 5.8475 5.8475 2.5412 2.5412 1.7816 1.7816
H13 4.8040 3.9375 2.6274 4.5831 2.1594 1.0935 5.8009 4.9594 4.6323 3.0855 2.5250 1.7816 1.7757
H14 4.8040 3.9375 2.6274 4.5831 2.1594 1.0935 5.8009 4.6323 4.9594 2.5250 3.0855 1.7816 1.7757
Maximum atom distance is 6.6341Å 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 109.391 C1 C2 O4 127.759
C2 O3 C5 115.279 O3 C2 O4 122.850
O3 C5 C6 105.557
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.474 C2 C1 H8 109.539
C2 C1 H9 109.539 O3 C5 H10 109.121
O3 C5 H11 109.121 C5 C6 H12 110.203
C5 C6 H13 110.018 C5 C6 H14 110.018
C6 C5 H10 112.412 C6 C5 H11 112.412
H7 C1 H8 110.295 H7 C1 H9 110.295
H8 C1 H9 107.672 H10 C5 H11 108.128
H12 C6 H13 109.001 H12 C6 H14 109.001
H13 C6 H14 108.565

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