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	hartrees
Energy at 0K	-307.452960
Energy at 298.15K
HF Energy	-307.452960
Nuclear repulsion energy	242.269664

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	3063	4.85	59.84	0.67	0.80
2	A'	3048	3014	18.04	77.09	0.67	0.81
3	A'	2988	2955	2.92	179.57	0.01	0.01
4	A'	2977	2944	17.94	14.54	0.43	0.60
5	A'	2975	2942	13.56	315.10	0.00	0.00
6	A'	1732	1713	249.46	9.13	0.19	0.32
7	A'	1462	1445	6.94	0.96	0.72	0.84
8	A'	1443	1427	2.90	7.32	0.75	0.85
9	A'	1418	1402	15.45	6.22	0.56	0.72
10	A'	1367	1352	5.44	2.36	0.55	0.71
11	A'	1346	1331	31.19	0.31	0.59	0.74
12	A'	1331	1317	20.47	1.72	0.41	0.58
13	A'	1210	1197	360.13	1.82	0.50	0.66
14	A'	1100	1088	6.12	6.66	0.10	0.19
15	A'	1031	1019	119.93	2.01	0.72	0.84
16	A'	975	964	13.02	1.03	0.12	0.22
17	A'	922	912	10.00	2.36	0.09	0.16
18	A'	828	818	7.79	6.67	0.21	0.35
19	A'	619	613	3.78	8.22	0.20	0.34
20	A'	417	412	0.84	0.38	0.61	0.75
21	A'	357	353	8.00	4.07	0.21	0.35
22	A'	187	185	5.38	0.44	0.50	0.67
23	A"	3053	3019	28.25	27.73	0.75	0.86
24	A"	3051	3017	2.99	55.12	0.75	0.86
25	A"	3012	2978	7.43	78.12	0.75	0.86
26	A"	1433	1417	6.85	5.21	0.75	0.86
27	A"	1423	1407	8.50	4.16	0.75	0.86
28	A"	1247	1233	0.81	3.64	0.75	0.86
29	A"	1132	1120	3.15	0.58	0.75	0.86
30	A"	1021	1010	4.78	0.10	0.75	0.86
31	A"	782	773	1.17	0.28	0.75	0.86
32	A"	587	581	3.08	0.30	0.75	0.86
33	A"	253	250	0.90	0.02	0.75	0.86
34	A"	151	149	4.29	0.05	0.75	0.86
35	A"	59	58	0.40	0.21	0.75	0.86
36	A"	16i	16i	0.26	0.16	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	0.489	0.000
O4	-0.626	-1.696	0.000
C5	1.390	0.062	0.000
C6	2.253	1.305	0.000
H7	-3.040	-0.781	0.000
H8	-2.475	0.676	0.884
H9	-2.475	0.676	-0.884
H10	1.564	-0.564	0.887
H11	1.564	-0.564	-0.887
H12	3.314	1.017	0.000
H13	2.065	1.919	-0.891
H14	2.065	1.919	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5084	2.3625	2.4276	3.7096	4.7446	1.0935	1.0983	1.0983	4.0298	4.0298	5.7173	4.8519	4.8519
C2	1.5084		1.3612	1.2162	2.3796	3.6577	2.1376	2.1500	2.1500	2.6367	2.6367	4.5014	3.9525	3.9525
O3	2.3625	1.3612		2.2727	1.4534	2.3968	3.2942	2.6347	2.6347	2.0835	2.0835	3.3555	2.6650	2.6650
O4	2.4276	1.2162	2.2727		2.6748	4.1592	2.5817	3.1347	3.1347	2.6197	2.6197	4.7835	4.5938	4.5938
C5	3.7096	2.3796	1.4534	2.6748		1.5136	4.5089	4.0115	4.0115	1.0996	1.0996	2.1479	2.1671	2.1671
C6	4.7446	3.6577	2.3968	4.1592	1.5136		5.6895	4.8514	4.8514	2.1810	2.1810	1.0987	1.0981	1.0981
H7	1.0935	2.1376	3.2942	2.5817	4.5089	5.6895		1.7948	1.7948	4.6934	4.6934	6.6029	5.8428	5.8428
H8	1.0983	2.1500	2.6347	3.1347	4.0115	4.8514	1.7948		1.7679	4.2250	4.5810	5.8657	5.0303	4.7069
H9	1.0983	2.1500	2.6347	3.1347	4.0115	4.8514	1.7948	1.7679		4.5810	4.2250	5.8657	4.7069	5.0303
H10	4.0298	2.6367	2.0835	2.6197	1.0996	2.1810	4.6934	4.2250	4.5810		1.7731	2.5195	3.0946	2.5334
H11	4.0298	2.6367	2.0835	2.6197	1.0996	2.1810	4.6934	4.5810	4.2250	1.7731		2.5195	2.5334	3.0946
H12	5.7173	4.5014	3.3555	4.7835	2.1479	1.0987	6.6029	5.8657	5.8657	2.5195	2.5195		1.7796	1.7796
H13	4.8519	3.9525	2.6650	4.5938	2.1671	1.0981	5.8428	5.0303	4.7069	3.0946	2.5334	1.7796		1.7815
H14	4.8519	3.9525	2.6650	4.5938	2.1671	1.0981	5.8428	4.7069	5.0303	2.5334	3.0946	1.7796	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.728	C1	C2	O4	125.654
C2	C1	H7	109.447	C2	C1	H8	110.148
C2	C1	H9	110.148	C2	O3	C5	115.395
O3	C2	O4	123.618	O3	C5	C6	107.750
O3	C5	H10	108.593	O3	C5	H11	108.593
C5	C6	H12	109.595	C5	C6	H13	111.154
C5	C6	H14	111.154	C6	C5	H10	112.175
C6	C5	H11	112.175	H7	C1	H8	109.942
H7	C1	H9	109.942	H8	C1	H9	107.189
H10	C5	H11	107.455	H12	C6	H13	108.211
H12	C6	H14	108.211	H13	C6	H14	108.419

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

using model chemistry: PBEPBEultrafine/aug-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	-0.441
2	C	0.343
3	O	-0.172
4	O	-0.598
5	C	-0.038
6	C	-0.661
7	H	0.245
8	H	0.180
9	H	0.180
10	H	0.197
11	H	0.197
12	H	0.216
13	H	0.176
14	H	0.176

	x	y	z	Total
	0.340	2.021	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	11.160	0.660	0.000
y	0.660	9.402	0.000
z	0.000	0.000	7.288

<r²>	203.470
(<r²>)^1/2	14.264

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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