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	hartrees
Energy at 0K	-307.377023
Energy at 298.15K
HF Energy	-307.377023
Nuclear repulsion energy	241.546744

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'	3113	3113	5.44	60.98	0.68	0.81
2	A'	3063	3063	19.96	79.38	0.68	0.81
3	A'	2989	2989	5.90	143.63	0.01	0.01
4	A'	2986	2986	14.56	150.16	0.03	0.06
5	A'	2978	2978	17.20	227.62	0.00	0.01
6	A'	1731	1731	245.16	9.13	0.19	0.31
7	A'	1440	1440	6.60	0.95	0.72	0.84
8	A'	1420	1420	2.45	7.51	0.75	0.85
9	A'	1395	1395	14.23	6.35	0.56	0.72
10	A'	1355	1355	5.64	2.77	0.62	0.77
11	A'	1327	1327	56.24	0.52	0.54	0.70
12	A'	1310	1310	12.72	1.55	0.37	0.54
13	A'	1209	1209	340.75	1.83	0.55	0.71
14	A'	1096	1096	3.92	7.09	0.10	0.18
15	A'	1033	1033	112.18	2.20	0.68	0.81
16	A'	967	967	14.72	0.87	0.11	0.20
17	A'	923	923	11.18	2.72	0.08	0.15
18	A'	824	824	7.36	6.59	0.22	0.36
19	A'	619	619	4.15	8.49	0.20	0.33
20	A'	414	414	0.85	0.42	0.58	0.74
21	A'	355	355	8.02	4.16	0.21	0.35
22	A'	187	187	5.40	0.44	0.50	0.67
23	A"	3068	3068	31.06	25.47	0.75	0.86
24	A"	3064	3064	4.17	58.85	0.75	0.86
25	A"	3031	3031	7.24	81.26	0.75	0.86
26	A"	1411	1411	6.74	5.42	0.75	0.86
27	A"	1402	1402	8.31	4.49	0.75	0.86
28	A"	1232	1232	0.86	3.91	0.75	0.86
29	A"	1121	1121	2.97	0.55	0.75	0.86
30	A"	1007	1007	4.29	0.08	0.75	0.86
31	A"	773	773	1.14	0.30	0.75	0.86
32	A"	582	582	2.86	0.32	0.75	0.86
33	A"	246	246	0.98	0.02	0.75	0.86
34	A"	153	153	4.23	0.05	0.75	0.86
35	A"	58	58	0.47	0.22	0.75	0.86
36	A"	29i	29i	0.28	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.040	0.000
C2	-0.921	-0.515	0.000
O3	0.000	0.493	0.000
O4	-0.623	-1.701	0.000
C5	1.391	0.062	0.000
C6	2.257	1.308	0.000
H7	-3.046	-0.791	0.000
H8	-2.483	0.677	0.889
H9	-2.483	0.677	-0.889
H10	1.564	-0.568	0.892
H11	1.564	-0.568	-0.892
H12	3.323	1.015	0.000
H13	2.068	1.925	-0.897
H14	2.068	1.925	0.897

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5107	2.3695	2.4353	3.7174	4.7555	1.0997	1.1048	1.1048	4.0369	4.0369	5.7325	4.8644	4.8644
C2	1.5107		1.3653	1.2227	2.3835	3.6643	2.1425	2.1566	2.1566	2.6408	2.6408	4.5116	3.9613	3.9613
O3	2.3695	1.3653		2.2806	1.4565	2.4002	3.3052	2.6437	2.6437	2.0896	2.0896	3.3639	2.6705	2.6705
O4	2.4353	1.2227	2.2806		2.6774	4.1658	2.5874	3.1468	3.1468	2.6200	2.6200	4.7909	4.6037	4.6037
C5	3.7174	2.3835	1.4565	2.6774		1.5173	4.5184	4.0223	4.0223	1.1058	1.1058	2.1539	2.1750	2.1750
C6	4.7555	3.6643	2.4002	4.1658	1.5173		5.7035	4.8641	4.8641	2.1900	2.1900	1.1051	1.1046	1.1046
H7	1.0997	2.1425	3.3052	2.5874	4.5184	5.7035		1.8063	1.8063	4.7004	4.7004	6.6199	5.8593	5.8593
H8	1.1048	2.1566	2.6437	3.1468	4.0223	4.8641	1.8063		1.7787	4.2338	4.5934	5.8833	5.0456	4.7190
H9	1.1048	2.1566	2.6437	3.1468	4.0223	4.8641	1.8063	1.7787		4.5934	4.2338	5.8833	4.7190	5.0456
H10	4.0369	2.6408	2.0896	2.6200	1.1058	2.1900	4.7004	4.2338	4.5934		1.7845	2.5293	3.1092	2.5431
H11	4.0369	2.6408	2.0896	2.6200	1.1058	2.1900	4.7004	4.5934	4.2338	1.7845		2.5293	2.5431	3.1092
H12	5.7325	4.5116	3.3639	4.7909	2.1539	1.1051	6.6199	5.8833	5.8833	2.5293	2.5293		1.7905	1.7905
H13	4.8644	3.9613	2.6705	4.6037	2.1750	1.1046	5.8593	5.0456	4.7190	3.1092	2.5431	1.7905		1.7933
H14	4.8644	3.9613	2.6705	4.6037	2.1750	1.1046	5.8593	4.7190	5.0456	2.5431	3.1092	1.7905	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.852	C1	C2	O4	125.661
C2	C1	H7	109.305	C2	C1	H8	110.114
C2	C1	H9	110.114	C2	O3	C5	115.232
O3	C2	O4	123.487	O3	C5	C6	107.612
O3	C5	H10	108.504	O3	C5	H11	108.504
C5	C6	H12	109.441	C5	C6	H13	111.135
C5	C6	H14	111.135	C6	C5	H10	112.264
C6	C5	H11	112.264	H7	C1	H8	110.039
H7	C1	H9	110.039	H8	C1	H9	107.211
H10	C5	H11	107.579	H12	C6	H13	108.249
H12	C6	H14	108.249	H13	C6	H14	108.542

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

using model chemistry: PBEPBE/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	0.979
2	C	0.565
3	O	-0.536
4	O	-0.829
5	C	1.957
6	C	0.321
7	H	-0.346
8	H	-0.088
9	H	-0.088
10	H	-0.613
11	H	-0.613
12	H	-0.351
13	H	-0.179
14	H	-0.179

	x	y	z	Total
	0.330	2.024	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	11.277	0.669	0.000
y	0.669	9.506	0.000
z	0.000	0.000	7.380

<r²>	204.381
(<r²>)^1/2	14.296

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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