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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

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Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3020 0.0197 0.0000   2.0982 -0.9471 0.0000
C2 -0.9008 -0.5229 0.0000   1.0352 0.1149 0.0000
O3 0.0000 0.4680 0.0000   -0.1889 -0.4282 0.0000
O4 -0.6064 -1.6862 0.0000   1.2354 1.2980 0.0000
C5 1.3775 0.0748 0.0000   -1.2905 0.4875 0.0000
C6 2.2150 1.3298 0.0000   -2.5633 -0.3227 0.0000
H7 -3.0093 -0.8026 0.0000   3.0772 -0.4802 0.0000
H8 -2.4563 0.6448 0.8780   1.9871 -1.5813 0.8780
H9 -2.4563 0.6448 -0.8780   1.9871 -1.5813 -0.8780
H10 1.5694 -0.5400 0.8794   -1.2180 1.1275 0.8794
H11 1.5694 -0.5400 -0.8794   -1.2180 1.1275 -0.8794
H12 3.2716 1.0650 0.0000   -3.4232 0.3460 0.0000
H13 2.0122 1.9328 -0.8837   -2.6212 -0.9563 -0.8837
H14 2.0122 1.9328 0.8837   -2.6212 -0.9563 0.8837
Atom - Atom Distances (Å)
  C1 C2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5026 2.3452 2.4052 3.6798 4.7031 1.0846 1.0888 1.0888 4.0092 4.0092 5.6708 4.8014 4.8014
C2 1.5026 1.3391 1.1999 2.3553 3.6250 2.1270 2.1341 2.1341 2.6221 2.6221 4.4643 3.9112 3.9112
O3 2.3452 1.3391 2.2379 1.4325 2.3767 3.2665 2.6145 2.6145 2.0621 2.0621 3.3257 2.6412 2.6412
O4 2.4052 1.1999 2.2379 2.6527 4.1299 2.5602 3.1027 3.1027 2.6117 2.6117 4.7548 4.5536 4.5536
C5 3.6798 2.3553 1.4325 2.6527 1.5088 4.4736 3.9741 3.9741 1.0900 1.0900 2.1374 2.1532 2.1532
C6 4.7031 3.6250 2.3767 4.1299 1.5088 5.6427 4.8022 4.8022 2.1647 2.1647 1.0893 1.0889 1.0889
H7 1.0846 2.1270 3.2665 2.5602 4.4736 5.6427 1.7809 1.7809 4.6697 4.6697 6.5527 5.7861 5.7861
H8 1.0888 2.1341 2.6145 3.1027 3.9741 4.8022 1.7809 1.7560 4.1964 4.5496 5.8101 4.9730 4.6505
H9 1.0888 2.1341 2.6145 3.1027 3.9741 4.8022 1.7809 1.7560 4.5496 4.1964 5.8101 4.6505 4.9730
H10 4.0092 2.6221 2.0621 2.6117 1.0900 2.1647 4.6697 4.1964 4.5496 1.7587 2.4994 3.0691 2.5122
H11 4.0092 2.6221 2.0621 2.6117 1.0900 2.1647 4.6697 4.5496 4.1964 1.7587 2.4994 2.5122 3.0691
H12 5.6708 4.4643 3.3257 4.7548 2.1374 1.0893 6.5527 5.8101 5.8101 2.4994 2.4994 1.7664 1.7664
H13 4.8014 3.9112 2.6412 4.5536 2.1532 1.0889 5.7861 4.9730 4.6505 3.0691 2.5122 1.7664 1.7674
H14 4.8014 3.9112 2.6412 4.5536 2.1532 1.0889 5.7861 4.6505 4.9730 2.5122 3.0691 1.7664 1.7674
Maximum atom distance is 6.5527Å 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 111.104 C1 C2 O4 125.368
C2 O3 C5 116.339 O3 C2 O4 123.528
O3 C5 C6 107.784
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H7 109.535 C2 C1 H8 109.848
C2 C1 H9 109.848 O3 C5 H10 108.914
O3 C5 H11 108.914 C5 C6 H12 109.648
C5 C6 H13 110.936 C5 C6 H14 110.936
C6 C5 H10 111.801 C6 C5 H11 111.801
H7 C1 H8 110.049 H7 C1 H9 110.049
H8 C1 H9 107.487 H10 C5 H11 107.564
H12 C6 H13 108.374 H12 C6 H14 108.374
H13 C6 H14 108.495

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