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	hartrees
Energy at 0K	-307.718557
Energy at 298.15K
HF Energy	-307.718557
Nuclear repulsion energy	242.937034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3181	3056	7.50	65.67	0.67	0.80
2	A'	3130	3007	24.51	73.79	0.71	0.83
3	A'	3066	2946	4.80	87.51	0.00	0.01
4	A'	3063	2943	15.31	110.46	0.08	0.14
5	A'	3055	2935	16.09	114.99	0.01	0.01
6	A'	1830	1758	227.99	3.22	0.36	0.53
7	A'	1533	1473	4.70	1.10	0.71	0.83
8	A'	1512	1453	2.06	23.28	0.75	0.86
9	A'	1484	1426	11.79	14.95	0.73	0.84
10	A'	1440	1383	4.75	5.95	0.72	0.84
11	A'	1414	1358	46.56	2.48	0.74	0.85
12	A'	1396	1341	15.13	3.91	0.62	0.77
13	A'	1282	1231	416.25	0.36	0.17	0.29
14	A'	1142	1098	17.57	6.21	0.16	0.28
15	A'	1079	1037	101.15	2.73	0.74	0.85
16	A'	1015	975	5.07	1.41	0.24	0.39
17	A'	951	914	4.96	1.81	0.21	0.35
18	A'	864	831	8.43	9.37	0.34	0.50
19	A'	638	613	6.21	8.00	0.32	0.49
20	A'	428	411	0.85	0.41	0.67	0.80
21	A'	368	354	9.59	2.81	0.32	0.48
22	A'	193	185	5.10	0.29	0.65	0.79
23	A"	3137	3014	37.81	23.90	0.75	0.86
24	A"	3132	3009	5.91	57.57	0.75	0.86
25	A"	3103	2981	9.34	82.98	0.75	0.86
26	A"	1501	1442	4.95	19.23	0.75	0.86
27	A"	1490	1432	7.54	16.38	0.75	0.86
28	A"	1297	1246	0.60	11.36	0.75	0.86
29	A"	1186	1139	4.43	1.62	0.75	0.86
30	A"	1066	1025	7.24	0.64	0.75	0.86
31	A"	813	781	0.68	0.19	0.75	0.86
32	A"	602	578	5.39	1.34	0.75	0.86
33	A"	267	256	1.00	0.01	0.75	0.86
34	A"	154	148	4.13	0.01	0.75	0.86
35	A"	62	60	0.00	0.32	0.75	0.86
36	A"	52	50	0.96	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.316	0.028	0.000
C2	-0.910	-0.523	0.000
O3	0.000	0.479	0.000
O4	-0.613	-1.698	0.000
C5	1.387	0.069	0.000
C6	2.234	1.327	0.000
H7	-3.028	-0.796	0.000
H8	-2.472	0.658	0.881
H9	-2.472	0.658	-0.881
H10	1.572	-0.552	0.882
H11	1.572	-0.552	-0.882
H12	3.295	1.060	0.000
H13	2.032	1.935	-0.887
H14	2.032	1.935	0.887

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5104	2.3590	2.4250	3.7026	4.7309	1.0893	1.0940	1.0940	4.0286	4.0286	5.7046	4.8290	4.8290
C2	1.5104		1.3534	1.2117	2.3713	3.6472	2.1359	2.1477	2.1477	2.6339	2.6339	4.4927	3.9343	3.9343
O3	2.3590	1.3534		2.2615	1.4461	2.3891	3.2853	2.6306	2.6306	2.0768	2.0768	3.3458	2.6520	2.6520
O4	2.4250	1.2117	2.2615		2.6682	4.1535	2.5784	3.1278	3.1278	2.6198	2.6198	4.7829	4.5799	4.5799
C5	3.7026	2.3713	1.4461	2.6682		1.5166	4.4986	4.0018	4.0018	1.0946	1.0946	2.1503	2.1643	2.1643
C6	4.7309	3.6472	2.3891	4.1535	1.5166		5.6736	4.8341	4.8341	2.1789	2.1789	1.0944	1.0938	1.0938
H7	1.0893	2.1359	3.2853	2.5784	4.4986	5.6736		1.7881	1.7881	4.6902	4.6902	6.5896	5.8174	5.8174
H8	1.0940	2.1477	2.6306	3.1278	4.0018	4.8341	1.7881		1.7622	4.2214	4.5748	5.8479	5.0041	4.6814
H9	1.0940	2.1477	2.6306	3.1278	4.0018	4.8341	1.7881	1.7622		4.5748	4.2214	5.8479	4.6814	5.0041
H10	4.0286	2.6339	2.0768	2.6198	1.0946	2.1789	4.6902	4.2214	4.5748		1.7641	2.5192	3.0864	2.5293
H11	4.0286	2.6339	2.0768	2.6198	1.0946	2.1789	4.6902	4.5748	4.2214	1.7641		2.5192	2.5293	3.0864
H12	5.7046	4.4927	3.3458	4.7829	2.1503	1.0944	6.5896	5.8479	5.8479	2.5192	2.5192		1.7740	1.7740
H13	4.8290	3.9343	2.6520	4.5799	2.1643	1.0938	5.8174	5.0041	4.6814	3.0864	2.5293	1.7740		1.7733
H14	4.8290	3.9343	2.6520	4.5799	2.1643	1.0938	5.8174	4.6814	5.0041	2.5293	3.0864	1.7740	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.804	C1	C2	O4	125.603
C2	C1	H7	109.418	C2	C1	H8	110.078
C2	C1	H9	110.078	C2	O3	C5	115.748
O3	C2	O4	123.593	O3	C5	C6	107.466
O3	C5	H10	108.864	O3	C5	H11	108.864
C5	C6	H12	109.829	C5	C6	H13	110.973
C5	C6	H14	110.973	C6	C5	H10	112.100
C6	C5	H11	112.100	H7	C1	H8	109.971
H7	C1	H9	109.971	H8	C1	H9	107.302
H10	C5	H11	107.374	H12	C6	H13	108.332
H12	C6	H14	108.332	H13	C6	H14	108.317

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.384
2	C	0.587
3	O	-0.462
4	O	-0.470
5	C	0.056
6	C	-0.339
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.119
11	H	0.119
12	H	0.111
13	H	0.121
14	H	0.121

	x	y	z	Total
	0.295	1.940	0.000	1.962
CHELPG
AIM
ESP

	x	y	z
x	8.646	0.497	0.000
y	0.497	7.381	0.000
z	0.000	0.000	5.678

<r²>	201.972
(<r²>)^1/2	14.212

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

using model chemistry: B3LYP/6-31G**

States and conformations

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