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	hartrees
Energy at 0K	-307.471029
Energy at 298.15K
HF Energy	-307.471029
Nuclear repulsion energy	244.662148

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	3062	4.54	55.02	0.67	0.80
2	A'	3134	3013	18.23	67.15	0.68	0.81
3	A'	3070	2952	2.50	150.62	0.00	0.01
4	A'	3065	2947	14.29	127.50	0.04	0.07
5	A'	3056	2938	14.56	184.82	0.00	0.01
6	A'	1825	1755	282.02	7.91	0.22	0.37
7	A'	1513	1455	7.71	1.12	0.74	0.85
8	A'	1490	1433	2.89	6.65	0.75	0.86
9	A'	1462	1406	15.29	5.55	0.60	0.75
10	A'	1426	1371	9.04	1.21	0.74	0.85
11	A'	1399	1346	74.87	0.19	0.71	0.83
12	A'	1382	1329	23.45	0.97	0.31	0.47
13	A'	1289	1239	394.82	1.15	0.56	0.72
14	A'	1144	1100	13.06	7.45	0.11	0.20
15	A'	1098	1056	92.86	1.67	0.73	0.85
16	A'	1014	974	7.91	1.22	0.16	0.28
17	A'	967	929	4.90	2.42	0.13	0.22
18	A'	872	838	7.11	6.00	0.20	0.34
19	A'	647	622	6.26	7.19	0.20	0.34
20	A'	431	415	0.95	0.25	0.66	0.80
21	A'	372	357	9.20	3.11	0.21	0.34
22	A'	194	187	5.75	0.38	0.53	0.69
23	A"	3139	3018	9.83	59.53	0.75	0.86
24	A"	3139	3018	21.97	11.34	0.75	0.86
25	A"	3103	2983	5.50	75.63	0.75	0.86
26	A"	1478	1421	7.26	4.93	0.75	0.86
27	A"	1469	1412	8.69	3.97	0.75	0.86
28	A"	1298	1248	1.15	3.48	0.75	0.86
29	A"	1177	1132	3.68	0.32	0.75	0.86
30	A"	1064	1023	6.44	0.08	0.75	0.86
31	A"	807	776	1.05	0.21	0.75	0.86
32	A"	614	590	4.45	0.31	0.75	0.86
33	A"	263	252	0.94	0.01	0.75	0.86
34	A"	155	149	4.51	0.03	0.75	0.86
35	A"	67	64	0.36	0.19	0.75	0.86
36	A"	40	39	0.33	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.032	0.000
C2	-0.905	-0.513	0.000
O3	0.000	0.476	0.000
O4	-0.612	-1.679	0.000
C5	1.374	0.066	0.000
C6	2.227	1.306	0.000
H7	-3.012	-0.789	0.000
H8	-2.455	0.660	0.879
H9	-2.455	0.660	-0.879
H10	1.555	-0.555	0.880
H11	1.555	-0.555	-0.880
H12	3.282	1.027	0.000
H13	2.034	1.914	-0.885
H14	2.034	1.914	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4987	2.3437	2.4047	3.6750	4.7035	1.0863	1.0909	1.0909	3.9985	3.9985	5.6707	4.8080	4.8080
C2	1.4987		1.3409	1.2028	2.3512	3.6216	2.1249	2.1332	2.1332	2.6129	2.6129	4.4609	3.9130	3.9130
O3	2.3437	1.3409		2.2411	1.4338	2.3760	3.2671	2.6141	2.6141	2.0629	2.0629	3.3274	2.6432	2.6432
O4	2.4047	1.2028	2.2411		2.6438	4.1197	2.5596	3.1052	3.1052	2.5951	2.5951	4.7420	4.5497	4.5497
C5	3.6750	2.3512	1.4338	2.6438		1.5052	4.4683	3.9731	3.9731	1.0920	1.0920	2.1364	2.1532	2.1532
C6	4.7035	3.6216	2.3760	4.1197	1.5052		5.6420	4.8070	4.8070	2.1654	2.1654	1.0914	1.0909	1.0909
H7	1.0863	2.1249	3.2671	2.5596	4.4683	5.6420		1.7841	1.7841	4.6567	4.6567	6.5504	5.7924	5.7924
H8	1.0909	2.1332	2.6141	3.1052	3.9731	4.8070	1.7841		1.7572	4.1900	4.5441	5.8152	4.9832	4.6608
H9	1.0909	2.1332	2.6141	3.1052	3.9731	4.8070	1.7841	1.7572		4.5441	4.1900	5.8152	4.6608	4.9832
H10	3.9985	2.6129	2.0629	2.5951	1.0920	2.1654	4.6567	4.1900	4.5441		1.7600	2.5018	3.0727	2.5154
H11	3.9985	2.6129	2.0629	2.5951	1.0920	2.1654	4.6567	4.5441	4.1900	1.7600		2.5018	2.5154	3.0727
H12	5.6707	4.4609	3.3274	4.7420	2.1364	1.0914	6.5504	5.8152	5.8152	2.5018	2.5018		1.7685	1.7685
H13	4.8080	3.9130	2.6432	4.5497	2.1532	1.0909	5.7924	4.9832	4.6608	3.0727	2.5154	1.7685		1.7696
H14	4.8080	3.9130	2.6432	4.5497	2.1532	1.0909	5.7924	4.6608	4.9832	2.5154	3.0727	1.7685	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.128	C1	C2	O4	125.424
C2	C1	H7	109.544	C2	C1	H8	109.930
C2	C1	H9	109.930	C2	O3	C5	115.812
O3	C2	O4	123.448	O3	C5	C6	107.865
O3	C5	H10	108.765	O3	C5	H11	108.765
C5	C6	H12	109.695	C5	C6	H13	111.063
C5	C6	H14	111.063	C6	C5	H10	111.989
C6	C5	H11	111.989	H7	C1	H8	110.058
H7	C1	H9	110.058	H8	C1	H9	107.294
H10	C5	H11	107.388	H12	C6	H13	108.265
H12	C6	H14	108.265	H13	C6	H14	108.400

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

using model chemistry: PBE1PBE/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	-0.508
2	C	0.321
3	O	-0.182
4	O	-0.632
5	C	-0.101
6	C	-0.759
7	H	0.285
8	H	0.214
9	H	0.214
10	H	0.239
11	H	0.239
12	H	0.249
13	H	0.209
14	H	0.209

	x	y	z	Total
	0.282	2.069	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	10.261	0.575	0.000
y	0.575	8.841	0.000
z	0.000	0.000	6.939

<r²>	199.858
(<r²>)^1/2	14.137

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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