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	hartrees
Energy at 0K	-307.723672
Energy at 298.15K
HF Energy	-307.723672
Nuclear repulsion energy	244.567775

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'	3187	3047	6.09	59.24	0.68	0.81
2	A'	3140	3002	21.70	70.62	0.69	0.82
3	A'	3074	2939	3.72	120.87	0.00	0.00
4	A'	3071	2936	14.97	128.88	0.05	0.09
5	A'	3060	2926	16.23	144.40	0.00	0.01
6	A'	1842	1760	272.20	3.60	0.36	0.53
7	A'	1529	1462	6.56	1.66	0.74	0.85
8	A'	1506	1440	3.19	10.53	0.75	0.86
9	A'	1477	1412	14.32	7.61	0.69	0.81
10	A'	1443	1379	7.58	1.47	0.66	0.79
11	A'	1415	1353	70.38	0.51	0.74	0.85
12	A'	1399	1337	25.55	0.99	0.64	0.78
13	A'	1302	1245	417.07	0.63	0.48	0.65
14	A'	1150	1100	17.50	6.76	0.12	0.22
15	A'	1101	1052	90.73	2.04	0.68	0.81
16	A'	1023	978	6.40	1.61	0.19	0.32
17	A'	965	923	4.11	1.89	0.17	0.29
18	A'	880	841	8.19	6.73	0.25	0.40
19	A'	649	621	6.49	7.08	0.27	0.43
20	A'	436	417	0.90	0.24	0.66	0.80
21	A'	377	361	9.53	2.70	0.27	0.43
22	A'	197	189	5.25	0.37	0.64	0.78
23	A"	3146	3007	7.10	57.12	0.75	0.86
24	A"	3144	3006	31.66	16.07	0.75	0.86
25	A"	3111	2974	6.03	82.14	0.75	0.86
26	A"	1494	1428	7.04	7.97	0.75	0.86
27	A"	1484	1419	8.37	6.79	0.75	0.86
28	A"	1312	1254	1.35	5.08	0.75	0.86
29	A"	1189	1137	3.94	0.42	0.75	0.86
30	A"	1076	1029	6.55	0.05	0.75	0.86
31	A"	820	784	0.80	0.13	0.75	0.86
32	A"	619	591	4.82	0.72	0.75	0.86
33	A"	266	254	0.97	0.02	0.75	0.86
34	A"	153	147	4.36	0.03	0.75	0.86
35	A"	69	66	0.33	0.18	0.75	0.86
36	A"	40	38	0.48	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.022	0.000
C2	-0.901	-0.521	0.000
O3	0.000	0.470	0.000
O4	-0.607	-1.686	0.000
C5	1.377	0.072	0.000
C6	2.217	1.326	0.000
H7	-3.010	-0.800	0.000
H8	-2.455	0.648	0.878
H9	-2.455	0.648	-0.878
H10	1.567	-0.543	0.880
H11	1.567	-0.543	-0.880
H12	3.274	1.061	0.000
H13	2.014	1.930	-0.884
H14	2.014	1.930	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5025	2.3452	2.4064	3.6798	4.7032	1.0850	1.0892	1.0892	4.0083	4.0083	5.6718	4.8004	4.8004
C2	1.5025		1.3402	1.2011	2.3549	3.6246	2.1267	2.1341	2.1341	2.6209	2.6209	4.4651	3.9098	3.9098
O3	2.3452	1.3402		2.2403	1.4338	2.3763	3.2669	2.6139	2.6139	2.0634	2.0634	3.3267	2.6392	2.6392
O4	2.4064	1.2011	2.2403		2.6516	4.1292	2.5607	3.1040	3.1040	2.6094	2.6094	4.7550	4.5523	4.5523
C5	3.6798	2.3549	1.4338	2.6516		1.5090	4.4731	3.9741	3.9741	1.0902	1.0902	2.1387	2.1530	2.1530
C6	4.7032	3.6246	2.3763	4.1292	1.5090		5.6426	4.8022	4.8022	2.1658	2.1658	1.0897	1.0893	1.0893
H7	1.0850	2.1267	3.2669	2.5607	4.4731	5.6426		1.7820	1.7820	4.6680	4.6680	6.5534	5.7851	5.7851
H8	1.0892	2.1341	2.6139	3.1040	3.9741	4.8022	1.7820		1.7567	4.1956	4.5489	5.8109	4.9720	4.6492
H9	1.0892	2.1341	2.6139	3.1040	3.9741	4.8022	1.7820	1.7567		4.5489	4.1956	5.8109	4.6492	4.9720
H10	4.0083	2.6209	2.0634	2.6094	1.0902	2.1658	4.6680	4.1956	4.5489		1.7591	2.5019	3.0699	2.5128
H11	4.0083	2.6209	2.0634	2.6094	1.0902	2.1658	4.6680	4.5489	4.1956	1.7591		2.5019	2.5128	3.0699
H12	5.6718	4.4651	3.3267	4.7550	2.1387	1.0897	6.5534	5.8109	5.8109	2.5019	2.5019		1.7673	1.7673
H13	4.8004	3.9098	2.6392	4.5523	2.1530	1.0893	5.7851	4.9720	4.6492	3.0699	2.5128	1.7673		1.7679
H14	4.8004	3.9098	2.6392	4.5523	2.1530	1.0893	5.7851	4.6492	4.9720	2.5128	3.0699	1.7673	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.046	C1	C2	O4	125.393
C2	C1	H7	109.497	C2	C1	H8	109.828
C2	C1	H9	109.828	C2	O3	C5	116.150
O3	C2	O4	123.562	O3	C5	C6	107.680
O3	C5	H10	108.914	O3	C5	H11	108.914
C5	C6	H12	109.715	C5	C6	H13	110.885
C5	C6	H14	110.885	C6	C5	H10	111.857
C6	C5	H11	111.857	H7	C1	H8	110.089
H7	C1	H9	110.089	H8	C1	H9	107.487
H10	C5	H11	107.555	H12	C6	H13	108.400
H12	C6	H14	108.400	H13	C6	H14	108.482

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

using model chemistry: wB97X-D/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	-0.231
2	C	0.282
3	O	-0.238
4	O	-0.321
5	C	0.028
6	C	-0.244
7	H	0.105
8	H	0.096
9	H	0.096
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.088
14	H	0.088

	x	y	z	Total
	0.273	2.026	0.000	2.044
CHELPG
AIM
ESP

	x	y	z
x	9.504	0.531	0.000
y	0.531	8.196	0.000
z	0.000	0.000	6.473

<r²>	199.923
(<r²>)^1/2	14.139

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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