return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for C4H8O2 (Ethyl acetate)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C4H8O2 (Ethyl acetate).

Point Group Cs

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.105 4 7 1998Kuc rg
rCO 1.203 1 2 1998Kuc rg
rCC 1.508 2 7 1998Kuc rg, from =O
rCO 1.345 2 3 1998Kuc rg, from =O to O
rCO 1.448 3 10 1998Kuc rg, from O
rCC 1.515 10 14 1998Kuc rg, from O
aCCO 124.1 1 2 7 1998Kuc
aOCO 124 1 2 3 1998Kuc
aCCO 111.9 3 2 7 1998Kuc dependent
aCOC 115.7 2 3 10 1998Kuc
aCCO 108.2 3 10 14 1998Kuc
aHCC 107.7 2 7 4 1998Kuc from C with =O
aHCH 108.1 8 10 9 1998Kuc dependent, C with 2 H
aHCO 108.3 3 10 8 1998Kuc dependent, C with 2 H
aHCC 108.1 10 14 11 1998Kuc to end C from C with 2 H
dHCCO 0 1 2 7 5 1998Kuc !assumed
dOCOC 0 1 2 3 10 1998Kuc !assumed
dCOCC 180 2 3 10 14 1998Kuc
dOCCH 180 3 10 14 11 1998Kuc from middle O
picture of Ethyl acetate

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 2
C-O 2
C=O 1

Atom x (Å) y (Å) z (Å)
O1 2.2122 0.2727 0.0000
C2 1.0752 -0.1205 0.0000
O3 0.0000 0.6876 0.0000
H4 0.4586 -1.9362 0.9117
H5 2.0357 -2.0141 0.0000
H6 0.4586 -1.9362 -0.9117
C7 1.0009 -1.6266 0.0000
H8 -1.3528 -0.6036 -0.9086
H9 -1.3528 -0.6036 0.9086
C10 -1.2859 0.0218 0.0000
H11 -2.3515 1.6322 0.9096
H12 -3.3794 0.4382 0.0000
H13 -2.3515 1.6322 -0.9096
C14 -2.4340 1.0102 0.0000

Atom - Atom Distances (Å)
  O1 C2 O3 H4 H5 H6 C7 H8 H9 C10 H11 H12 H13 C14
O11.20302.25072.96402.29352.96402.25273.78183.78183.50704.84805.59404.84804.7043
C21.20301.34502.12332.12332.12331.50802.63702.63702.36543.95504.48953.95503.6869
O32.25071.34502.81533.38282.81532.52142.07912.07911.44802.69253.38862.69252.4553
H42.96402.12332.81531.82331.82331.10502.89312.24882.77634.54214.60434.89364.2285
H52.29352.12333.38281.82331.82331.10503.78113.78113.89585.77675.94455.77675.3967
H62.96402.12332.81531.82331.82331.10502.24882.89312.77634.89364.60434.54214.2285
C72.25271.50802.52141.10501.10501.10502.72252.72252.81894.76304.84264.76304.3303
H83.78182.63702.07912.89313.78112.24882.72251.81711.10503.04992.45322.44872.1445
H93.78182.63702.07912.24883.78112.89312.72251.81711.10502.44872.45323.04992.1445
C103.50702.36541.44802.77633.89582.77632.81891.10501.10502.13462.13462.13461.5150
H114.84803.95502.69254.54215.77674.89364.76303.04992.44872.13461.81921.81921.1050
H125.59404.48953.38864.60435.94454.60434.84262.45322.45322.13461.81921.81921.1050
H134.84803.95502.69254.89365.77674.54214.76302.44873.04992.13461.81921.81921.1050
C144.70433.68692.45534.22855.39674.22854.33032.14452.14451.51501.10501.10501.1050

Calculated geometries for C4H8O2 (Ethyl acetate).


References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext