National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species	Name
C4H8O2	Ethyl acetate

The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.

description	Value	Reference	Comment	Atom number
rCH	1.105	1998Kuc	rg	1	7
rCO	1.203	1998Kuc	rg	2	4
rCC	1.508	1998Kuc	rg, from =O	1	2
rCO	1.345	1998Kuc	rg, from =O to O	2	3
rCO	1.448	1998Kuc	rg, from O	5	6
rCC	1.515	1998Kuc	rg, from O	5	6
aCCO	124.1	1998Kuc		1	2	4
aOCO	124.0	1998Kuc		3	2	4
aCCO	111.9	1998Kuc	dependent	1	2	3
aCOC	115.7	1998Kuc		2	3	5
aCCO	108.2	1998Kuc		3	5	6
aHCC	107.7	1998Kuc	from C with =O	2	1	7
aHCH	108.1	1998Kuc	dependent, C with 2 H	10	5	11
aHCO	108.3	1998Kuc	dependent, C with 2 H	3	5	10
aHCC	108.1	1998Kuc	to end C from C with 2 H	5	6	12
dHCCO	0.0	1998Kuc	!assumed	4	2	1	7
dOCOC	0.0	1998Kuc	!assumed	4	2	3	5
dCOCC	180.0	1998Kuc		2	3	5	6
dOCCH	180.0	1998Kuc	from middle O	3	5	6	12

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References

squib	reference
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998