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	hartrees
Energy at 0K	-307.471438
Energy at 298.15K
HF Energy	-307.471438
Nuclear repulsion energy	244.655801

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'	3184	3184	4.55	55.02	0.67	0.80
2	A'	3133	3133	18.23	67.09	0.68	0.81
3	A'	3070	3070	2.46	151.56	0.00	0.01
4	A'	3064	3064	14.36	128.56	0.04	0.07
5	A'	3056	3056	14.59	183.59	0.00	0.01
6	A'	1825	1825	281.73	7.94	0.22	0.36
7	A'	1513	1513	7.70	1.13	0.74	0.85
8	A'	1490	1490	2.90	6.67	0.75	0.86
9	A'	1462	1462	15.23	5.55	0.60	0.75
10	A'	1426	1426	8.98	1.19	0.74	0.85
11	A'	1400	1400	74.26	0.19	0.71	0.83
12	A'	1382	1382	23.08	0.98	0.31	0.47
13	A'	1289	1289	395.85	1.17	0.57	0.72
14	A'	1144	1144	13.16	7.45	0.11	0.20
15	A'	1098	1098	92.98	1.66	0.73	0.84
16	A'	1013	1013	7.86	1.22	0.16	0.28
17	A'	966	966	4.88	2.43	0.13	0.22
18	A'	872	872	7.12	5.99	0.20	0.34
19	A'	647	647	6.26	7.21	0.20	0.33
20	A'	431	431	0.94	0.24	0.66	0.80
21	A'	372	372	9.17	3.12	0.21	0.34
22	A'	194	194	5.74	0.38	0.53	0.69
23	A"	3139	3139	11.67	60.66	0.75	0.86
24	A"	3139	3139	20.06	10.33	0.75	0.86
25	A"	3102	3102	5.59	75.42	0.75	0.86
26	A"	1478	1478	7.27	4.91	0.75	0.86
27	A"	1469	1469	8.67	3.98	0.75	0.86
28	A"	1298	1298	1.14	3.49	0.75	0.86
29	A"	1177	1177	3.66	0.31	0.75	0.86
30	A"	1064	1064	6.40	0.08	0.75	0.86
31	A"	807	807	1.05	0.21	0.75	0.86
32	A"	614	614	4.43	0.31	0.75	0.86
33	A"	263	263	0.94	0.01	0.75	0.86
34	A"	155	155	4.52	0.03	0.75	0.86
35	A"	67	67	0.37	0.19	0.75	0.86
36	A"	40	40	0.33	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.032	0.000
C2	-0.905	-0.513	0.000
O3	0.000	0.476	0.000
O4	-0.612	-1.680	0.000
C5	1.374	0.066	0.000
C6	2.226	1.307	0.000
H7	-3.012	-0.789	0.000
H8	-2.455	0.660	0.879
H9	-2.455	0.660	-0.879
H10	1.555	-0.555	0.880
H11	1.555	-0.555	-0.880
H12	3.281	1.028	0.000
H13	2.033	1.915	-0.885
H14	2.033	1.915	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4988	2.3437	2.4048	3.6753	4.7034	1.0863	1.0909	1.0909	3.9990	3.9990	5.6707	4.8078	4.8078
C2	1.4988		1.3410	1.2027	2.3514	3.6217	2.1251	2.1333	2.1333	2.6134	2.6134	4.4612	3.9131	3.9131
O3	2.3437	1.3410		2.2410	1.4338	2.3760	3.2672	2.6141	2.6141	2.0630	2.0630	3.3274	2.6432	2.6432
O4	2.4048	1.2027	2.2410		2.6441	4.1200	2.5599	3.1053	3.1053	2.5957	2.5957	4.7425	4.5499	4.5499
C5	3.6753	2.3514	1.4338	2.6441		1.5053	4.4686	3.9731	3.9731	1.0920	1.0920	2.1364	2.1533	2.1533
C6	4.7034	3.6217	2.3760	4.1200	1.5053		5.6421	4.8067	4.8067	2.1655	2.1655	1.0913	1.0909	1.0909
H7	1.0863	2.1251	3.2672	2.5599	4.4686	5.6421		1.7840	1.7840	4.6574	4.6574	6.5507	5.7923	5.7923
H8	1.0909	2.1333	2.6141	3.1053	3.9731	4.8067	1.7840		1.7572	4.1904	4.5444	5.8150	4.9828	4.6604
H9	1.0909	2.1333	2.6141	3.1053	3.9731	4.8067	1.7840	1.7572		4.5444	4.1904	5.8150	4.6604	4.9828
H10	3.9990	2.6134	2.0630	2.5957	1.0920	2.1655	4.6574	4.1904	4.5444		1.7599	2.5018	3.0728	2.5155
H11	3.9990	2.6134	2.0630	2.5957	1.0920	2.1655	4.6574	4.5444	4.1904	1.7599		2.5018	2.5155	3.0728
H12	5.6707	4.4612	3.3274	4.7425	2.1364	1.0913	6.5507	5.8150	5.8150	2.5018	2.5018		1.7684	1.7684
H13	4.8078	3.9131	2.6432	4.5499	2.1533	1.0909	5.7923	4.9828	4.6604	3.0728	2.5155	1.7684		1.7695
H14	4.8078	3.9131	2.6432	4.5499	2.1533	1.0909	5.7923	4.6604	4.9828	2.5155	3.0728	1.7684	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.122	C1	C2	O4	125.433
C2	C1	H7	109.548	C2	C1	H8	109.926
C2	C1	H9	109.926	C2	O3	C5	115.829
O3	C2	O4	123.445	O3	C5	C6	107.857
O3	C5	H10	108.774	O3	C5	H11	108.774
C5	C6	H12	109.692	C5	C6	H13	111.065
C5	C6	H14	111.065	C6	C5	H10	111.987
C6	C5	H11	111.987	H7	C1	H8	110.057
H7	C1	H9	110.057	H8	C1	H9	107.299
H10	C5	H11	107.383	H12	C6	H13	108.264
H12	C6	H14	108.264	H13	C6	H14	108.401

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

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	-0.399
2	C	0.880
3	O	-0.221
4	O	-1.363
5	C	-0.392
6	C	-0.775
7	H	0.321
8	H	0.204
9	H	0.204
10	H	0.355
11	H	0.355
12	H	0.287
13	H	0.271
14	H	0.271

	x	y	z	Total
	0.282	2.067	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	10.267	0.576	0.000
y	0.576	8.845	0.000
z	0.000	0.000	6.951

<r²>	199.870
(<r²>)^1/2	14.138

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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