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	hartrees
Energy at 0K	-307.710089
Energy at 298.15K
HF Energy	-307.710089
Nuclear repulsion energy	244.119828

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'	3170	3170	5.28	56.15	0.66	0.80
2	A'	3120	3120	19.65	67.95	0.68	0.81
3	A'	3059	3059	3.16	149.00	0.00	0.01
4	A'	3054	3054	14.40	129.75	0.04	0.07
5	A'	3046	3046	15.53	185.30	0.00	0.01
6	A'	1806	1806	277.83	8.09	0.22	0.36
7	A'	1512	1512	7.32	1.08	0.74	0.85
8	A'	1491	1491	2.85	6.86	0.75	0.86
9	A'	1463	1463	15.17	5.73	0.60	0.75
10	A'	1421	1421	5.93	1.25	0.69	0.82
11	A'	1398	1398	51.90	0.17	0.72	0.84
12	A'	1382	1382	20.82	1.15	0.35	0.52
13	A'	1273	1273	404.41	1.19	0.55	0.71
14	A'	1137	1137	11.68	7.29	0.11	0.19
15	A'	1081	1081	106.19	1.74	0.75	0.86
16	A'	1010	1010	7.50	1.35	0.15	0.27
17	A'	955	955	5.89	2.23	0.13	0.23
18	A'	864	864	7.82	6.42	0.20	0.34
19	A'	641	641	5.55	7.47	0.20	0.34
20	A'	429	429	0.93	0.28	0.64	0.78
21	A'	368	368	8.86	3.30	0.21	0.35
22	A'	192	192	5.68	0.38	0.52	0.69
23	A"	3126	3126	32.16	22.51	0.75	0.86
24	A"	3125	3125	2.31	48.34	0.75	0.86
25	A"	3091	3091	5.17	76.97	0.75	0.86
26	A"	1479	1479	6.95	5.03	0.75	0.86
27	A"	1470	1470	8.35	4.10	0.75	0.86
28	A"	1294	1294	1.06	3.52	0.75	0.86
29	A"	1174	1174	3.59	0.35	0.75	0.86
30	A"	1062	1062	6.04	0.07	0.75	0.86
31	A"	807	807	1.01	0.20	0.75	0.86
32	A"	611	611	4.39	0.31	0.75	0.86
33	A"	261	261	0.95	0.01	0.75	0.86
34	A"	154	154	4.55	0.04	0.75	0.86
35	A"	64	64	0.38	0.19	0.75	0.86
36	A"	39	39	0.32	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.032	0.000
C2	-0.908	-0.517	0.000
O3	0.000	0.476	0.000
O4	-0.616	-1.685	0.000
C5	1.380	0.068	0.000
C6	2.231	1.313	0.000
H7	-3.018	-0.789	0.000
H8	-2.460	0.659	0.878
H9	-2.460	0.659	-0.878
H10	1.562	-0.552	0.880
H11	1.562	-0.552	-0.880
H12	3.286	1.036	0.000
H13	2.037	1.921	-0.885
H14	2.037	1.921	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5015	2.3482	2.4086	3.6860	4.7141	1.0861	1.0907	1.0907	4.0095	4.0095	5.6816	4.8182	4.8182
C2	1.5015		1.3449	1.2043	2.3614	3.6329	2.1273	2.1363	2.1363	2.6224	2.6224	4.4723	3.9240	3.9240
O3	2.3482	1.3449		2.2467	1.4390	2.3827	3.2719	2.6188	2.6188	2.0664	2.0664	3.3337	2.6499	2.6499
O4	2.4086	1.2043	2.2467		2.6564	4.1341	2.5635	3.1093	3.1093	2.6084	2.6084	4.7572	4.5633	4.5633
C5	3.6860	2.3614	1.4390	2.6564		1.5079	4.4804	3.9836	3.9836	1.0915	1.0915	2.1380	2.1559	2.1559
C6	4.7141	3.6329	2.3827	4.1341	1.5079		5.6536	4.8171	4.8171	2.1674	2.1674	1.0912	1.0906	1.0906
H7	1.0861	2.1273	3.2719	2.5635	4.4804	5.6536		1.7830	1.7830	4.6697	4.6697	6.5627	5.8033	5.8033
H8	1.0907	2.1363	2.6188	3.1093	3.9836	4.8171	1.7830		1.7570	4.2007	4.5539	5.8254	4.9928	4.6712
H9	1.0907	2.1363	2.6188	3.1093	3.9836	4.8171	1.7830	1.7570		4.5539	4.2007	5.8254	4.6712	4.9928
H10	4.0095	2.6224	2.0664	2.6084	1.0915	2.1674	4.6697	4.2007	4.5539		1.7602	2.5034	3.0744	2.5176
H11	4.0095	2.6224	2.0664	2.6084	1.0915	2.1674	4.6697	4.5539	4.2007	1.7602		2.5034	2.5176	3.0744
H12	5.6816	4.4723	3.3337	4.7572	2.1380	1.0912	6.5627	5.8254	5.8254	2.5034	2.5034		1.7678	1.7678
H13	4.8182	3.9240	2.6499	4.5633	2.1559	1.0906	5.8033	4.9928	4.6712	3.0744	2.5176	1.7678		1.7691
H14	4.8182	3.9240	2.6499	4.5633	2.1559	1.0906	5.8033	4.6712	4.9928	2.5176	3.0744	1.7678	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.051	C1	C2	O4	125.436
C2	C1	H7	109.546	C2	C1	H8	109.990
C2	C1	H9	109.990	C2	O3	C5	115.998
O3	C2	O4	123.513	O3	C5	C6	107.885
O3	C5	H10	108.717	O3	C5	H11	108.717
C5	C6	H12	109.644	C5	C6	H13	111.111
C5	C6	H14	111.111	C6	C5	H10	111.985
C6	C5	H11	111.985	H7	C1	H8	109.989
H7	C1	H9	109.989	H8	C1	H9	107.310
H10	C5	H11	107.470	H12	C6	H13	108.238
H12	C6	H14	108.238	H13	C6	H14	108.405

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

using model chemistry: B3PW91/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	-0.520
2	C	1.149
3	O	-0.217
4	O	-1.431
5	C	-0.348
6	C	-0.847
7	H	0.290
8	H	0.186
9	H	0.186
10	H	0.363
11	H	0.363
12	H	0.269
13	H	0.278
14	H	0.278

	x	y	z	Total
	0.308	2.064	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	10.338	0.593	0.000
y	0.593	8.877	0.000
z	0.000	0.000	6.953

<r²>	200.730
(<r²>)^1/2	14.168

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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