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	hartrees
Energy at 0K	-307.728400
Energy at 298.15K
HF Energy	-307.728400
Nuclear repulsion energy	244.499106

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'	3185	3185	5.89	53.61	0.67	0.81
2	A'	3137	3137	21.04	64.73	0.69	0.81
3	A'	3074	3074	3.40	144.65	0.00	0.00
4	A'	3069	3069	14.95	141.67	0.03	0.07
5	A'	3059	3059	16.13	163.09	0.00	0.01
6	A'	1830	1830	295.22	8.34	0.22	0.35
7	A'	1526	1526	7.37	1.24	0.75	0.86
8	A'	1505	1505	3.15	6.46	0.75	0.86
9	A'	1477	1477	14.90	5.40	0.62	0.76
10	A'	1441	1441	6.19	0.85	0.74	0.85
11	A'	1415	1415	69.81	0.16	0.72	0.84
12	A'	1399	1399	19.61	0.78	0.32	0.48
13	A'	1300	1300	418.62	1.04	0.60	0.75
14	A'	1149	1149	16.31	7.59	0.11	0.19
15	A'	1099	1099	92.97	1.61	0.68	0.81
16	A'	1023	1023	6.32	1.58	0.18	0.30
17	A'	964	964	4.40	2.21	0.18	0.30
18	A'	879	879	8.40	6.26	0.20	0.33
19	A'	648	648	6.24	7.33	0.20	0.33
20	A'	437	437	0.95	0.26	0.66	0.79
21	A'	376	376	9.23	3.13	0.20	0.34
22	A'	197	197	5.59	0.35	0.53	0.69
23	A"	3144	3144	5.89	51.48	0.75	0.86
24	A"	3143	3143	31.31	15.95	0.75	0.86
25	A"	3110	3110	5.32	74.42	0.75	0.86
26	A"	1493	1493	7.27	4.82	0.75	0.86
27	A"	1484	1484	8.58	3.98	0.75	0.86
28	A"	1311	1311	1.23	3.60	0.75	0.86
29	A"	1188	1188	3.76	0.26	0.75	0.86
30	A"	1076	1076	6.13	0.06	0.75	0.86
31	A"	819	819	0.75	0.19	0.75	0.86
32	A"	619	619	4.99	0.33	0.75	0.86
33	A"	265	265	0.90	0.01	0.75	0.86
34	A"	153	153	4.61	0.04	0.75	0.86
35	A"	69	69	0.44	0.18	0.75	0.86
36	A"	25	25	0.32	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.022	0.000
C2	-0.902	-0.522	0.000
O3	0.000	0.469	0.000
O4	-0.608	-1.687	0.000
C5	1.379	0.073	0.000
C6	2.218	1.327	0.000
H7	-3.011	-0.800	0.000
H8	-2.456	0.647	0.878
H9	-2.456	0.647	-0.878
H10	1.568	-0.542	0.880
H11	1.568	-0.542	-0.880
H12	3.274	1.061	0.000
H13	2.016	1.931	-0.884
H14	2.016	1.931	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5024	2.3459	2.4069	3.6819	4.7052	1.0849	1.0891	1.0891	4.0100	4.0100	5.6729	4.8036	4.8036
C2	1.5024		1.3401	1.2018	2.3573	3.6268	2.1270	2.1338	2.1338	2.6229	2.6229	4.4662	3.9129	3.9129
O3	2.3459	1.3401		2.2400	1.4343	2.3779	3.2676	2.6147	2.6147	2.0631	2.0631	3.3271	2.6421	2.6421
O4	2.4069	1.2018	2.2400		2.6540	4.1315	2.5616	3.1043	3.1043	2.6119	2.6119	4.7559	4.5554	4.5554
C5	3.6819	2.3573	1.4343	2.6540		1.5090	4.4757	3.9759	3.9759	1.0902	1.0902	2.1373	2.1536	2.1536
C6	4.7052	3.6268	2.3779	4.1315	1.5090		5.6449	4.8041	4.8041	2.1656	2.1656	1.0897	1.0892	1.0892
H7	1.0849	2.1270	3.2676	2.5616	4.4757	5.6449		1.7816	1.7816	4.6704	4.6704	6.5548	5.7884	5.7884
H8	1.0891	2.1338	2.6147	3.1043	3.9759	4.8041	1.7816		1.7568	4.1968	4.5502	5.8120	4.9750	4.6524
H9	1.0891	2.1338	2.6147	3.1043	3.9759	4.8041	1.7816	1.7568		4.5502	4.1968	5.8120	4.6524	4.9750
H10	4.0100	2.6229	2.0631	2.6119	1.0902	2.1656	4.6704	4.1968	4.5502		1.7598	2.5003	3.0701	2.5127
H11	4.0100	2.6229	2.0631	2.6119	1.0902	2.1656	4.6704	4.5502	4.1968	1.7598		2.5003	2.5127	3.0701
H12	5.6729	4.4662	3.3271	4.7559	2.1373	1.0897	6.5548	5.8120	5.8120	2.5003	2.5003		1.7671	1.7671
H13	4.8036	3.9129	2.6421	4.5554	2.1536	1.0892	5.7884	4.9750	4.6524	3.0701	2.5127	1.7671		1.7682
H14	4.8036	3.9129	2.6421	4.5554	2.1536	1.0892	5.7884	4.6524	4.9750	2.5127	3.0701	1.7671	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.111	C1	C2	O4	125.399
C2	C1	H7	109.531	C2	C1	H8	109.820
C2	C1	H9	109.820	C2	O3	C5	116.304
O3	C2	O4	123.490	O3	C5	C6	107.757
O3	C5	H10	108.851	O3	C5	H11	108.851
C5	C6	H12	109.608	C5	C6	H13	110.935
C5	C6	H14	110.935	C6	C5	H10	111.844
C6	C5	H11	111.844	H7	C1	H8	110.068
H7	C1	H9	110.068	H8	C1	H9	107.510
H10	C5	H11	107.625	H12	C6	H13	108.386
H12	C6	H14	108.386	H13	C6	H14	108.515

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

using model chemistry: wB97X-D/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	-0.827
2	C	1.332
3	O	-0.372
4	O	-1.523
5	C	-0.506
6	C	-1.186
7	H	0.316
8	H	0.308
9	H	0.308
10	H	0.497
11	H	0.497
12	H	0.327
13	H	0.415
14	H	0.415

	x	y	z	Total
	0.292	2.087	0.000	2.108
CHELPG
AIM
ESP

	x	y	z
x	10.081	0.567	0.000
y	0.567	8.822	0.000
z	0.000	0.000	6.952

<r²>	200.189
(<r²>)^1/2	14.149

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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