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	hartrees
Energy at 0K	-304.707591
Energy at 298.15K
HF Energy	-304.170278
Nuclear repulsion energy	241.546645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3035	6.27
2	A'	3217	2993	21.47
3	A'	3167	2947	10.39
4	A'	3162	2942	1.83
5	A'	3149	2930	12.52
6	A'	1859	1729	168.21
7	A'	1645	1530	4.97
8	A'	1624	1511	4.79
9	A'	1593	1482	17.32
10	A'	1527	1421	8.92
11	A'	1509	1404	32.11
12	A'	1488	1385	0.81
13	A'	1320	1229	475.70
14	A'	1200	1117	16.22
15	A'	1126	1048	101.06
16	A'	1060	987	1.45
17	A'	958	892	1.57
18	A'	880	819	13.16
19	A'	653	607	10.45
20	A'	423	393	0.44
21	A'	369	343	12.83
22	A'	190	177	5.58
23	A"	3232	3007	34.15
24	A"	3224	3000	3.54
25	A"	3202	2980	7.13
26	A"	1612	1500	5.72
27	A"	1600	1489	9.20
28	A"	1371	1276	0.00
29	A"	1253	1166	6.31
30	A"	1155	1075	11.06
31	A"	877	816	0.72
32	A"	620	577	9.15
33	A"	267	249	1.81
34	A"	152	141	6.60
35	A"	111	104	1.06
36	A"	53	49	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	0.023	0.000
C2	-0.922	-0.545	0.000
O3	0.000	0.471	0.000
O4	-0.603	-1.720	0.000
C5	1.417	0.068	0.000
C6	2.215	1.370	0.000
H7	-3.039	-0.792	0.000
H8	-2.458	0.648	0.882
H9	-2.458	0.648	-0.882
H10	1.619	-0.538	0.882
H11	1.619	-0.538	-0.882
H12	3.284	1.158	0.000
H13	1.967	1.954	-0.885
H14	1.967	1.954	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5113	2.3648	2.4484	3.7389	4.7322	1.0857	1.0895	1.0895	4.0770	4.0770	5.7200	4.7858	4.7858
C2	1.5113		1.3722	1.2173	2.4173	3.6748	2.1320	2.1361	2.1361	2.6891	2.6891	4.5378	3.9209	3.9209
O3	2.3648	1.3722		2.2728	1.4730	2.3899	3.2914	2.6175	2.6175	2.1016	2.1016	3.3553	2.6172	2.6172
O4	2.4484	1.2173	2.2728		2.6970	4.1816	2.6074	3.1351	3.1351	2.6666	2.6666	4.8366	4.5703	4.5703
C5	3.7389	2.4173	1.4730	2.6970		1.5273	4.5381	4.0160	4.0160	1.0888	1.0888	2.1626	2.1553	2.1553
C6	4.7322	3.6748	2.3899	4.1816	1.5273		5.6813	4.8096	4.8096	2.1847	2.1847	1.0905	1.0889	1.0889
H7	1.0857	2.1320	3.2914	2.6074	4.5381	5.6813		1.7859	1.7859	4.7476	4.7476	6.6174	5.7779	5.7779
H8	1.0895	2.1361	2.6175	3.1351	4.0160	4.8096	1.7859		1.7637	4.2458	4.5976	5.8320	4.9400	4.6134
H9	1.0895	2.1361	2.6175	3.1351	4.0160	4.8096	1.7859	1.7637		4.5976	4.2458	5.8320	4.6134	4.9400
H10	4.0770	2.6891	2.1016	2.6666	1.0888	2.1847	4.7476	4.2458	4.5976		1.7642	2.5354	3.0748	2.5166
H11	4.0770	2.6891	2.1016	2.6666	1.0888	2.1847	4.7476	4.5976	4.2458	1.7642		2.5354	2.5166	3.0748
H12	5.7200	4.5378	3.3553	4.8366	2.1626	1.0905	6.6174	5.8320	5.8320	2.5354	2.5354		1.7758	1.7758
H13	4.7858	3.9209	2.6172	4.5703	2.1553	1.0889	5.7779	4.9400	4.6134	3.0748	2.5166	1.7758		1.7691
H14	4.7858	3.9209	2.6172	4.5703	2.1553	1.0889	5.7779	4.6134	4.9400	2.5166	3.0748	1.7758	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.100	C1	C2	O4	127.282
C2	C1	H7	109.261	C2	C1	H8	109.363
C2	C1	H9	109.363	C2	O3	C5	116.289
O3	C2	O4	122.617	O3	C5	C6	105.589
O3	C5	H10	109.321	O3	C5	H11	109.321
C5	C6	H12	110.287	C5	C6	H13	109.805
C5	C6	H14	109.805	C6	C5	H10	112.161
C6	C5	H11	112.161	H7	C1	H8	110.374
H7	C1	H9	110.374	H8	C1	H9	108.082
H10	C5	H11	108.221	H12	C6	H13	109.134
H12	C6	H14	109.134	H13	C6	H14	108.645

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: CID/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: CID/3-21G*

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)