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	hartrees
Energy at 0K	-307.397738
Energy at 298.15K
HF Energy	-307.397738
Nuclear repulsion energy	243.925848

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'	3200	3200	5.05	55.96	0.68	0.81
2	A'	3149	3149	20.08	68.87	0.68	0.81
3	A'	3077	3077	17.42	74.73	0.06	0.11
4	A'	3073	3073	0.68	213.09	0.00	0.01
5	A'	3060	3060	16.04	183.55	0.00	0.01
6	A'	1823	1823	277.25	7.80	0.22	0.36
7	A'	1493	1493	7.48	1.03	0.74	0.85
8	A'	1469	1469	2.63	6.85	0.75	0.86
9	A'	1442	1442	15.12	5.51	0.60	0.75
10	A'	1416	1416	13.22	1.60	0.75	0.86
11	A'	1384	1384	116.24	0.39	0.60	0.75
12	A'	1361	1361	11.90	0.85	0.28	0.43
13	A'	1284	1284	351.56	1.19	0.62	0.76
14	A'	1139	1139	9.17	7.98	0.11	0.19
15	A'	1099	1099	92.85	1.81	0.75	0.86
16	A'	1006	1006	9.35	1.00	0.17	0.29
17	A'	968	968	5.63	2.74	0.11	0.20
18	A'	868	868	6.67	5.94	0.21	0.35
19	A'	646	646	6.66	7.42	0.20	0.33
20	A'	428	428	0.96	0.27	0.64	0.78
21	A'	370	370	9.29	3.19	0.20	0.34
22	A'	194	194	5.78	0.38	0.53	0.69
23	A"	3155	3155	32.48	18.42	0.75	0.86
24	A"	3153	3153	3.44	52.11	0.75	0.86
25	A"	3123	3123	4.68	79.50	0.75	0.86
26	A"	1458	1458	7.19	5.10	0.75	0.86
27	A"	1450	1450	8.54	4.23	0.75	0.86
28	A"	1283	1283	1.18	3.69	0.75	0.86
29	A"	1166	1166	3.48	0.30	0.75	0.86
30	A"	1050	1050	5.95	0.06	0.75	0.86
31	A"	799	799	1.02	0.22	0.75	0.86
32	A"	609	609	4.22	0.33	0.75	0.86
33	A"	258	258	1.00	0.01	0.75	0.86
34	A"	157	157	4.51	0.03	0.75	0.86
35	A"	65	65	0.42	0.20	0.75	0.86
36	A"	35	35	0.36	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.033	0.000
C2	-0.909	-0.511	0.000
O3	0.000	0.482	0.000
O4	-0.612	-1.683	0.000
C5	1.376	0.064	0.000
C6	2.233	1.305	0.000
H7	-3.019	-0.795	0.000
H8	-2.462	0.665	0.884
H9	-2.462	0.665	-0.884
H10	1.553	-0.561	0.886
H11	1.553	-0.561	-0.886
H12	3.293	1.019	0.000
H13	2.041	1.916	-0.891
H14	2.041	1.916	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5006	2.3503	2.4119	3.6830	4.7150	1.0922	1.0971	1.0971	4.0049	4.0049	5.6860	4.8216	4.8216
C2	1.5006		1.3455	1.2090	2.3553	3.6286	2.1294	2.1390	2.1390	2.6167	2.6167	4.4710	3.9223	3.9223
O3	2.3503	1.3455		2.2494	1.4378	2.3800	3.2778	2.6222	2.6222	2.0695	2.0695	3.3363	2.6491	2.6491
O4	2.4119	1.2090	2.2494		2.6460	4.1257	2.5650	3.1165	3.1165	2.5947	2.5947	4.7484	4.5593	4.5593
C5	3.6830	2.3553	1.4378	2.6460		1.5086	4.4777	3.9837	3.9837	1.0978	1.0978	2.1418	2.1606	2.1606
C6	4.7150	3.6286	2.3800	4.1257	1.5086		5.6563	4.8203	4.8203	2.1740	2.1740	1.0975	1.0971	1.0971
H7	1.0922	2.1294	3.2778	2.5650	4.4777	5.6563		1.7951	1.7951	4.6629	4.6629	6.5671	5.8095	5.8095
H8	1.0971	2.1390	2.6222	3.1165	3.9837	4.8203	1.7951		1.7677	4.1979	4.5555	5.8329	4.9995	4.6740
H9	1.0971	2.1390	2.6222	3.1165	3.9837	4.8203	1.7951	1.7677		4.5555	4.1979	5.8329	4.6740	4.9995
H10	4.0049	2.6167	2.0695	2.5947	1.0978	2.1740	4.6629	4.1979	4.5555		1.7710	2.5109	3.0866	2.5244
H11	4.0049	2.6167	2.0695	2.5947	1.0978	2.1740	4.6629	4.5555	4.1979	1.7710		2.5109	2.5244	3.0866
H12	5.6860	4.4710	3.3363	4.7484	2.1418	1.0975	6.5671	5.8329	5.8329	2.5109	2.5109		1.7789	1.7789
H13	4.8216	3.9223	2.6491	4.5593	2.1606	1.0971	5.8095	4.9995	4.6740	3.0866	2.5244	1.7789		1.7810
H14	4.8216	3.9223	2.6491	4.5593	2.1606	1.0971	5.8095	4.6740	4.9995	2.5244	3.0866	1.7789	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.225	C1	C2	O4	125.440
C2	C1	H7	109.411	C2	C1	H8	109.880
C2	C1	H9	109.880	C2	O3	C5	115.570
O3	C2	O4	123.335	O3	C5	C6	107.732
O3	C5	H10	108.664	O3	C5	H11	108.664
C5	C6	H12	109.531	C5	C6	H13	111.047
C5	C6	H14	111.047	C6	C5	H10	112.078
C6	C5	H11	112.078	H7	C1	H8	110.155
H7	C1	H9	110.155	H8	C1	H9	107.337
H10	C5	H11	107.532	H12	C6	H13	108.302
H12	C6	H14	108.302	H13	C6	H14	108.526

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

using model chemistry: PBE1PBE/daug-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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Number	Element	Mulliken
1	C	0.794
2	C	0.595
3	O	-0.650
4	O	-0.954
5	C	1.810
6	C	0.155
7	H	-0.253
8	H	-0.018
9	H	-0.018
10	H	-0.499
11	H	-0.499
12	H	-0.268
13	H	-0.097
14	H	-0.097

	x	y	z	Total
	0.273	2.067	0.000	2.085
CHELPG
AIM
ESP

	x	y	z
x	10.366	0.581	0.000
y	0.581	8.931	0.000
z	0.000	0.000	7.022

<r²>	200.760
(<r²>)^1/2	14.169

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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