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	hartrees
Energy at 0K	-307.785782
Energy at 298.15K
HF Energy	-307.785782
Nuclear repulsion energy	243.215132

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'	3160	3053	11.57	68.68	0.67	0.81
2	A'	3108	3003	34.56	78.27	0.70	0.82
3	A'	3058	2955	19.30	79.14	0.12	0.22
4	A'	3054	2951	2.49	144.94	0.01	0.02
5	A'	3042	2939	20.59	122.15	0.01	0.02
6	A'	1813	1752	251.67	3.17	0.38	0.55
7	A'	1537	1485	6.41	1.40	0.75	0.86
8	A'	1516	1465	3.21	17.85	0.75	0.86
9	A'	1490	1440	15.91	11.03	0.69	0.82
10	A'	1440	1391	7.03	3.66	0.71	0.83
11	A'	1415	1368	40.39	0.87	0.75	0.86
12	A'	1402	1354	21.01	2.90	0.74	0.85
13	A'	1265	1222	416.48	0.44	0.29	0.45
14	A'	1144	1105	15.20	5.96	0.16	0.28
15	A'	1070	1034	128.81	2.66	0.74	0.85
16	A'	1016	981	6.47	1.69	0.27	0.42
17	A'	948	916	8.17	1.78	0.17	0.29
18	A'	864	834	10.25	7.77	0.34	0.51
19	A'	639	618	5.67	8.32	0.33	0.50
20	A'	429	414	0.77	0.39	0.62	0.77
21	A'	368	356	9.32	3.24	0.32	0.48
22	A'	193	186	4.86	0.35	0.65	0.79
23	A"	3119	3014	55.46	11.58	0.75	0.86
24	A"	3112	3007	9.12	61.15	0.75	0.86
25	A"	3090	2986	3.13	105.93	0.75	0.86
26	A"	1504	1453	8.01	12.56	0.75	0.86
27	A"	1493	1442	9.90	11.35	0.75	0.86
28	A"	1309	1265	0.89	8.94	0.75	0.86
29	A"	1188	1148	4.08	0.92	0.75	0.86
30	A"	1073	1037	6.39	0.19	0.75	0.86
31	A"	816	789	0.58	0.18	0.75	0.86
32	A"	608	587	5.39	1.09	0.75	0.86
33	A"	266	257	1.11	0.03	0.75	0.86
34	A"	153	148	4.43	0.03	0.75	0.86
35	A"	62	60	0.25	0.26	0.75	0.86
36	A"	39	37	0.74	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.021	0.000
C2	-0.908	-0.529	0.000
O3	0.000	0.473	0.000
O4	-0.611	-1.697	0.000
C5	1.391	0.074	0.000
C6	2.226	1.337	0.000
H7	-3.026	-0.801	0.000
H8	-2.472	0.649	0.879
H9	-2.472	0.649	-0.879
H10	1.579	-0.544	0.881
H11	1.579	-0.544	-0.881
H12	3.290	1.083	0.000
H13	2.019	1.943	-0.885
H14	2.019	1.943	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5092	2.3568	2.4180	3.7041	4.7261	1.0879	1.0925	1.0925	4.0299	4.0299	5.7025	4.8216	4.8216
C2	1.5092		1.3519	1.2048	2.3761	3.6473	2.1358	2.1472	2.1472	2.6377	2.6377	4.4963	3.9323	3.9323
O3	2.3568	1.3519		2.2542	1.4467	2.3879	3.2832	2.6300	2.6300	2.0742	2.0742	3.3458	2.6501	2.6501
O4	2.4180	1.2048	2.2542		2.6728	4.1540	2.5757	3.1212	3.1212	2.6268	2.6268	4.7904	4.5775	4.5775
C5	3.7041	2.3761	1.4467	2.6728		1.5144	4.5025	4.0033	4.0033	1.0925	1.0925	2.1506	2.1615	2.1615
C6	4.7261	3.6473	2.3879	4.1540	1.5144		5.6706	4.8291	4.8291	2.1760	2.1760	1.0933	1.0923	1.0923
H7	1.0879	2.1358	3.2832	2.5757	4.5025	5.6706		1.7841	1.7841	4.6951	4.6951	6.5907	5.8111	5.8111
H8	1.0925	2.1472	2.6300	3.1212	4.0033	4.8291	1.7841		1.7585	4.2231	4.5752	5.8447	4.9961	4.6743
H9	1.0925	2.1472	2.6300	3.1212	4.0033	4.8291	1.7841	1.7585		4.5752	4.2231	5.8447	4.6743	4.9961
H10	4.0299	2.6377	2.0742	2.6268	1.0925	2.1760	4.6951	4.2231	4.5752		1.7619	2.5206	3.0822	2.5262
H11	4.0299	2.6377	2.0742	2.6268	1.0925	2.1760	4.6951	4.5752	4.2231	1.7619		2.5206	2.5262	3.0822
H12	5.7025	4.4963	3.3458	4.7904	2.1506	1.0933	6.5907	5.8447	5.8447	2.5206	2.5206		1.7707	1.7707
H13	4.8216	3.9323	2.6501	4.5775	2.1615	1.0923	5.8111	4.9961	4.6743	3.0822	2.5262	1.7707		1.7699
H14	4.8216	3.9323	2.6501	4.5775	2.1615	1.0923	5.8111	4.6743	4.9961	2.5262	3.0822	1.7707	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.797	C1	C2	O4	125.613
C2	C1	H7	109.573	C2	C1	H8	110.209
C2	C1	H9	110.209	C2	O3	C5	116.169
O3	C2	O4	123.590	O3	C5	C6	107.478
O3	C5	H10	108.743	O3	C5	H11	108.743
C5	C6	H12	110.074	C5	C6	H13	111.003
C5	C6	H14	111.003	C6	C5	H10	112.157
C6	C5	H11	112.157	H7	C1	H8	109.816
H7	C1	H9	109.816	H8	C1	H9	107.188
H10	C5	H11	107.477	H12	C6	H13	108.223
H12	C6	H14	108.223	H13	C6	H14	108.218

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.678
2	C	0.403
3	O	-0.312
4	O	-0.346
5	C	-0.216
6	C	-0.626
7	H	0.237
8	H	0.234
9	H	0.234
10	H	0.214
11	H	0.214
12	H	0.211
13	H	0.215
14	H	0.215

	x	y	z	Total
	0.317	1.892	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	9.033	0.497	0.000
y	0.497	7.745	0.000
z	0.000	0.000	5.984

<r²>	202.289
(<r²>)^1/2	14.223

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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