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	hartrees
Energy at 0K	-306.917388
Energy at 298.15K
HF Energy	-305.895778
Nuclear repulsion energy	242.537266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3198	3081
2	A'	3150	3034
3	A'	3076	2962
4	A'	3071	2958
5	A'	3059	2947
6	A'	1833	1766
7	A'	1516	1460
8	A'	1492	1437
9	A'	1465	1411
10	A'	1436	1383
11	A'	1402	1351
12	A'	1380	1329
13	A'	1286	1238
14	A'	1143	1101
15	A'	1098	1057
16	A'	1012	975
17	A'	958	923
18	A'	869	837
19	A'	642	619
20	A'	423	407
21	A'	373	359
22	A'	197	190
23	A"	3161	3044
24	A"	3157	3040
25	A"	3119	3004
26	A"	1478	1424
27	A"	1472	1418
28	A"	1292	1244
29	A"	1182	1138
30	A"	1061	1022
31	A"	808	778
32	A"	601	579
33	A"	276	266
34	A"	154	149
35	A"	83	80
36	A"	61	59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	0.045	0.000
C2	-0.911	-0.515	0.000
O3	0.000	0.495	0.000
O4	-0.613	-1.692	0.000
C5	1.377	0.053	0.000
C6	2.245	1.301	0.000
H7	-3.044	-0.782	0.000
H8	-2.465	0.680	0.891
H9	-2.465	0.680	-0.891
H10	1.557	-0.576	0.891
H11	1.557	-0.576	-0.891
H12	3.313	1.017	0.000
H13	2.044	1.914	-0.896
H14	2.044	1.914	0.896

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5149	2.3616	2.4342	3.6957	4.7330	1.0997	1.1036	1.1036	4.0248	4.0248	5.7143	4.8298	4.8298
C2	1.5149		1.3594	1.2140	2.3572	3.6406	2.1496	2.1530	2.1530	2.6244	2.6244	4.4925	3.9284	3.9284
O3	2.3616	1.3594		2.2703	1.4465	2.3853	3.3004	2.6271	2.6271	2.0892	2.0892	3.3535	2.6450	2.6450
O4	2.4342	1.2140	2.2703		2.6460	4.1377	2.5956	3.1381	3.1381	2.5973	2.5973	4.7691	4.5675	4.5675
C5	3.6957	2.3572	1.4465	2.6460		1.5204	4.4989	3.9934	3.9934	1.1052	1.1052	2.1624	2.1711	2.1711
C6	4.7330	3.6406	2.3853	4.1377	1.5204		5.6838	4.8329	4.8329	2.1887	2.1887	1.1048	1.1042	1.1042
H7	1.0997	2.1496	3.3004	2.5956	4.4989	5.6838		1.8071	1.8071	4.6907	4.6907	6.6058	5.8270	5.8270
H8	1.1036	2.1530	2.6271	3.1381	3.9934	4.8329	1.8071		1.7811	4.2133	4.5745	5.8551	5.0041	4.6744
H9	1.1036	2.1530	2.6271	3.1381	3.9934	4.8329	1.8071	1.7811		4.5745	4.2133	5.8551	4.6744	5.0041
H10	4.0248	2.6244	2.0892	2.5973	1.1052	2.1887	4.6907	4.2133	4.5745		1.7823	2.5326	3.1036	2.5375
H11	4.0248	2.6244	2.0892	2.5973	1.1052	2.1887	4.6907	4.5745	4.2133	1.7823		2.5326	2.5375	3.1036
H12	5.7143	4.4925	3.3535	4.7691	2.1624	1.1048	6.6058	5.8551	5.8551	2.5326	2.5326		1.7936	1.7936
H13	4.8298	3.9284	2.6450	4.5675	2.1711	1.1042	5.8270	5.0041	4.6744	3.1036	2.5375	1.7936		1.7918
H14	4.8298	3.9284	2.6450	4.5675	2.1711	1.1042	5.8270	4.6744	5.0041	2.5375	3.1036	1.7936	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.380	C1	C2	O4	125.895
C2	C1	H7	109.571	C2	C1	H8	109.615
C2	C1	H9	109.615	C2	O3	C5	114.267
O3	C2	O4	123.725	O3	C5	C6	106.999
O3	C5	H10	109.189	O3	C5	H11	109.189
C5	C6	H12	109.909	C5	C6	H13	110.629
C5	C6	H14	110.629	C6	C5	H10	111.972
C6	C5	H11	111.972	H7	C1	H8	110.206
H7	C1	H9	110.206	H8	C1	H9	107.600
H10	C5	H11	107.476	H12	C6	H13	108.576
H12	C6	H14	108.576	H13	C6	H14	108.463

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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