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	hartrees
Energy at 0K	-307.453432
Energy at 298.15K
HF Energy	-307.453432
Nuclear repulsion energy	242.260580

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'	3098	3098	4.86	59.87	0.67	0.80
2	A'	3048	3048	18.05	76.99	0.68	0.81
3	A'	2988	2988	2.90	179.93	0.01	0.01
4	A'	2976	2976	18.40	12.14	0.47	0.64
5	A'	2975	2975	13.19	318.32	0.00	0.01
6	A'	1733	1733	249.21	9.17	0.19	0.31
7	A'	1462	1462	6.93	0.97	0.72	0.84
8	A'	1443	1443	2.91	7.36	0.74	0.85
9	A'	1418	1418	15.39	6.22	0.56	0.72
10	A'	1367	1367	5.48	2.35	0.54	0.70
11	A'	1346	1346	31.71	0.33	0.57	0.73
12	A'	1332	1332	19.33	1.73	0.41	0.59
13	A'	1210	1210	360.56	1.84	0.50	0.66
14	A'	1100	1100	6.17	6.65	0.10	0.19
15	A'	1031	1031	120.33	2.01	0.72	0.84
16	A'	975	975	12.88	1.02	0.13	0.22
17	A'	922	922	9.93	2.37	0.09	0.16
18	A'	828	828	7.81	6.66	0.21	0.35
19	A'	619	619	3.78	8.25	0.20	0.34
20	A'	417	417	0.83	0.38	0.61	0.75
21	A'	357	357	7.97	4.08	0.21	0.35
22	A'	188	188	5.37	0.44	0.50	0.66
23	A"	3053	3053	28.21	27.96	0.75	0.86
24	A"	3051	3051	2.98	55.02	0.75	0.86
25	A"	3012	3012	7.52	77.95	0.75	0.86
26	A"	1433	1433	6.85	5.20	0.75	0.86
27	A"	1423	1423	8.50	4.18	0.75	0.86
28	A"	1247	1247	0.81	3.66	0.75	0.86
29	A"	1133	1133	3.13	0.57	0.75	0.86
30	A"	1021	1021	4.73	0.10	0.75	0.86
31	A"	782	782	1.17	0.28	0.75	0.86
32	A"	587	587	3.06	0.29	0.75	0.86
33	A"	253	253	0.90	0.02	0.75	0.86
34	A"	151	151	4.30	0.05	0.75	0.86
35	A"	59	59	0.40	0.21	0.75	0.86
36	A"	15i	15i	0.26	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.042	0.000
C2	-0.919	-0.516	0.000
O3	0.000	0.488	0.000
O4	-0.625	-1.697	0.000
C5	1.390	0.063	0.000
C6	2.253	1.306	0.000
H7	-3.040	-0.781	0.000
H8	-2.475	0.675	0.884
H9	-2.475	0.675	-0.884
H10	1.565	-0.564	0.887
H11	1.565	-0.564	-0.887
H12	3.313	1.019	0.000
H13	2.064	1.920	-0.891
H14	2.064	1.920	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5086	2.3626	2.4277	3.7099	4.7445	1.0935	1.0982	1.0982	4.0305	4.0305	5.7174	4.8517	4.8517
C2	1.5086		1.3613	1.2161	2.3799	3.6579	2.1377	2.1501	2.1501	2.6373	2.6373	4.5016	3.9527	3.9527
O3	2.3626	1.3613		2.2727	1.4534	2.3968	3.2943	2.6348	2.6348	2.0836	2.0836	3.3554	2.6650	2.6650
O4	2.4277	1.2161	2.2727		2.6752	4.1597	2.5820	3.1347	3.1347	2.6204	2.6204	4.7840	4.5941	4.5941
C5	3.7099	2.3799	1.4534	2.6752		1.5137	4.5093	4.0116	4.0116	1.0996	1.0996	2.1479	2.1673	2.1673
C6	4.7445	3.6579	2.3968	4.1597	1.5137		5.6896	4.8511	4.8511	2.1811	2.1811	1.0987	1.0981	1.0981
H7	1.0935	2.1377	3.2943	2.5820	4.5093	5.6896		1.7947	1.7947	4.6942	4.6942	6.6031	5.8427	5.8427
H8	1.0982	2.1501	2.6348	3.1347	4.0116	4.8511	1.7947		1.7679	4.2255	4.5814	5.8655	5.0300	4.7065
H9	1.0982	2.1501	2.6348	3.1347	4.0116	4.8511	1.7947	1.7679		4.5814	4.2255	5.8655	4.7065	5.0300
H10	4.0305	2.6373	2.0836	2.6204	1.0996	2.1811	4.6942	4.2255	4.5814		1.7730	2.5194	3.0947	2.5335
H11	4.0305	2.6373	2.0836	2.6204	1.0996	2.1811	4.6942	4.5814	4.2255	1.7730		2.5194	2.5335	3.0947
H12	5.7174	4.5016	3.3554	4.7840	2.1479	1.0987	6.6031	5.8655	5.8655	2.5194	2.5194		1.7796	1.7796
H13	4.8517	3.9527	2.6650	4.5941	2.1673	1.0981	5.8427	5.0300	4.7065	3.0947	2.5335	1.7796		1.7815
H14	4.8517	3.9527	2.6650	4.5941	2.1673	1.0981	5.8427	4.7065	5.0300	2.5335	3.0947	1.7796	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.722	C1	C2	O4	125.663
C2	C1	H7	109.447	C2	C1	H8	110.145
C2	C1	H9	110.145	C2	O3	C5	115.415
O3	C2	O4	123.614	O3	C5	C6	107.738
O3	C5	H10	108.603	O3	C5	H11	108.603
C5	C6	H12	109.586	C5	C6	H13	111.159
C5	C6	H14	111.159	C6	C5	H10	112.173
C6	C5	H11	112.173	H7	C1	H8	109.942
H7	C1	H9	109.942	H8	C1	H9	107.194
H10	C5	H11	107.451	H12	C6	H13	108.210
H12	C6	H14	108.210	H13	C6	H14	108.422

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

using model chemistry: PBEPBE/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	-0.273
2	C	0.943
3	O	-0.252
4	O	-1.290
5	C	-0.148
6	C	-0.689
7	H	0.132
8	H	0.177
9	H	0.177
10	H	0.308
11	H	0.308
12	H	0.228
13	H	0.188
14	H	0.188

	x	y	z	Total
	0.340	2.019	0.000	2.047
CHELPG
AIM
ESP

	x	y	z
x	11.168	0.661	0.000
y	0.661	9.408	0.000
z	0.000	0.000	7.302

<r²>	203.487
(<r²>)^1/2	14.265

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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