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	hartrees
Energy at 0K	-306.821807
Energy at 298.15K
HF Energy	-305.871040
Nuclear repulsion energy	242.387996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3194	3050
2	A'	3152	3010
3	A'	3081	2942
4	A'	3080	2941
5	A'	3070	2931
6	A'	1792	1711
7	A'	1562	1492
8	A'	1543	1473
9	A'	1519	1450
10	A'	1468	1402
11	A'	1442	1377
12	A'	1417	1353
13	A'	1298	1239
14	A'	1161	1109
15	A'	1099	1049
16	A'	1033	986
17	A'	956	913
18	A'	868	829
19	A'	638	609
20	A'	429	409
21	A'	371	355
22	A'	197	188
23	A"	3164	3021
24	A"	3159	3016
25	A"	3129	2987
26	A"	1532	1463
27	A"	1519	1450
28	A"	1311	1252
29	A"	1208	1154
30	A"	1082	1033
31	A"	827	790
32	A"	596	569
33	A"	274	261
34	A"	156	149
35	A"	69	66
36	A"	35	33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.041	0.000
C2	-0.913	-0.516	0.000
O3	0.000	0.496	0.000
O4	-0.610	-1.701	0.000
C5	1.385	0.057	0.000
C6	2.239	1.310	0.000
H7	-3.034	-0.784	0.000
H8	-2.467	0.671	0.885
H9	-2.467	0.671	-0.885
H10	1.560	-0.566	0.886
H11	1.560	-0.566	-0.886
H12	3.302	1.038	0.000
H13	2.034	1.916	-0.890
H14	2.034	1.916	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5105	2.3612	2.4394	3.7018	4.7288	1.0933	1.0965	1.0965	4.0228	4.0228	5.7067	4.8205	4.8205
C2	1.5105		1.3626	1.2238	2.3679	3.6419	2.1376	2.1465	2.1465	2.6271	2.6271	4.4921	3.9229	3.9229
O3	2.3612	1.3626		2.2804	1.4528	2.3818	3.2927	2.6272	2.6272	2.0848	2.0848	3.3462	2.6355	2.6355
O4	2.4394	1.2238	2.2804		2.6590	4.1450	2.5912	3.1400	3.1400	2.6041	2.6041	4.7757	4.5682	4.5682
C5	3.7018	2.3679	1.4528	2.6590		1.5162	4.4977	4.0000	4.0000	1.0973	1.0973	2.1537	2.1612	2.1612
C6	4.7288	3.6419	2.3818	4.1450	1.5162		5.6727	4.8309	4.8309	2.1830	2.1830	1.0977	1.0962	1.0962
H7	1.0933	2.1376	3.2927	2.5912	4.4977	5.6727		1.7948	1.7948	4.6830	4.6830	6.5924	5.8106	5.8106
H8	1.0965	2.1465	2.6272	3.1400	4.0000	4.8309	1.7948		1.7707	4.2127	4.5700	5.8485	4.9965	4.6704
H9	1.0965	2.1465	2.6272	3.1400	4.0000	4.8309	1.7948	1.7707		4.5700	4.2127	5.8485	4.6704	4.9965
H10	4.0228	2.6271	2.0848	2.6041	1.0973	2.1830	4.6830	4.2127	4.5700		1.7725	2.5287	3.0890	2.5272
H11	4.0228	2.6271	2.0848	2.6041	1.0973	2.1830	4.6830	4.5700	4.2127	1.7725		2.5287	2.5272	3.0890
H12	5.7067	4.4921	3.3462	4.7757	2.1537	1.0977	6.5924	5.8485	5.8485	2.5287	2.5287		1.7809	1.7809
H13	4.8205	3.9229	2.6355	4.5682	2.1612	1.0962	5.8106	4.9965	4.6704	3.0890	2.5272	1.7809		1.7801
H14	4.8205	3.9229	2.6355	4.5682	2.1612	1.0962	5.8106	4.6704	4.9965	2.5272	3.0890	1.7809	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.427	C1	C2	O4	125.968
C2	C1	H7	109.312	C2	C1	H8	109.820
C2	C1	H9	109.820	C2	O3	C5	114.467
O3	C2	O4	123.605	O3	C5	C6	106.671
O3	C5	H10	108.878	O3	C5	H11	108.878
C5	C6	H12	109.926	C5	C6	H13	110.610
C5	C6	H14	110.610	C6	C5	H10	112.299
C6	C5	H11	112.299	H7	C1	H8	110.092
H7	C1	H9	110.092	H8	C1	H9	107.686
H10	C5	H11	107.731	H12	C6	H13	108.534
H12	C6	H14	108.534	H13	C6	H14	108.566

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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