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	hartrees
Energy at 0K	-307.763927
Energy at 298.15K
HF Energy	-307.763927
Nuclear repulsion energy	242.534477

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'	3165	3165	10.13	61.46	0.66	0.80
2	A'	3111	3111	30.96	73.79	0.68	0.81
3	A'	3054	3054	17.78	101.56	0.05	0.10
4	A'	3046	3046	3.79	201.72	0.00	0.01
5	A'	3034	3034	21.78	183.13	0.01	0.01
6	A'	1769	1769	257.73	8.13	0.24	0.38
7	A'	1507	1507	4.88	0.77	0.75	0.86
8	A'	1487	1487	2.17	7.74	0.75	0.86
9	A'	1463	1463	14.29	6.39	0.60	0.75
10	A'	1412	1412	4.20	1.48	0.69	0.82
11	A'	1388	1388	43.85	0.38	0.54	0.70
12	A'	1369	1369	5.44	1.25	0.41	0.58
13	A'	1252	1252	376.20	1.48	0.59	0.74
14	A'	1128	1128	7.08	8.10	0.10	0.18
15	A'	1059	1059	127.01	2.26	0.73	0.84
16	A'	1003	1003	10.00	1.35	0.14	0.25
17	A'	940	940	11.70	2.23	0.13	0.23
18	A'	848	848	9.43	7.85	0.21	0.35
19	A'	628	628	5.53	8.57	0.20	0.34
20	A'	414	414	0.91	0.35	0.60	0.75
21	A'	357	357	8.80	3.64	0.21	0.34
22	A'	186	186	5.52	0.40	0.52	0.68
23	A"	3123	3123	49.09	11.31	0.75	0.86
24	A"	3115	3115	8.27	56.87	0.75	0.86
25	A"	3095	3095	1.89	90.89	0.75	0.86
26	A"	1479	1479	5.36	5.55	0.75	0.86
27	A"	1471	1471	6.83	4.74	0.75	0.86
28	A"	1277	1277	1.07	3.85	0.75	0.86
29	A"	1166	1166	3.01	0.53	0.75	0.86
30	A"	1050	1050	3.57	0.04	0.75	0.86
31	A"	794	794	0.53	0.23	0.75	0.86
32	A"	595	595	4.20	0.36	0.75	0.86
33	A"	253	253	1.04	0.01	0.75	0.86
34	A"	154	154	4.54	0.04	0.75	0.86
35	A"	60	60	0.44	0.21	0.75	0.86
36	A"	27	27	0.27	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	0.042	0.000
C2	-0.918	-0.510	0.000
O3	0.000	0.489	0.000
O4	-0.620	-1.689	0.000
C5	1.388	0.056	0.000
C6	2.252	1.302	0.000
H7	-3.035	-0.786	0.000
H8	-2.475	0.673	0.885
H9	-2.475	0.673	-0.885
H10	1.555	-0.567	0.888
H11	1.555	-0.567	-0.888
H12	3.311	1.010	0.000
H13	2.060	1.913	-0.892
H14	2.060	1.913	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5086	2.3647	2.4278	3.7099	4.7443	1.0928	1.0979	1.0979	4.0241	4.0241	5.7154	4.8478	4.8478
C2	1.5086		1.3571	1.2162	2.3743	3.6513	2.1351	2.1464	2.1464	2.6286	2.6286	4.4937	3.9417	3.9417
O3	2.3647	1.3571		2.2652	1.4542	2.3941	3.2922	2.6348	2.6348	2.0794	2.0794	3.3515	2.6584	2.6584
O4	2.4278	1.2162	2.2652		2.6601	4.1467	2.5786	3.1312	3.1312	2.6040	2.6040	4.7683	4.5776	4.5776
C5	3.7099	2.3743	1.4542	2.6601		1.5165	4.5025	4.0107	4.0107	1.0974	1.0974	2.1467	2.1671	2.1671
C6	4.7443	3.6513	2.3941	4.1467	1.5165		5.6844	4.8499	4.8499	2.1832	2.1832	1.0985	1.0976	1.0976
H7	1.0928	2.1351	3.2922	2.5786	4.5025	5.6844		1.7961	1.7961	4.6808	4.6808	6.5952	5.8347	5.8347
H8	1.0979	2.1464	2.6348	3.1312	4.0107	4.8499	1.7961		1.7708	4.2166	4.5744	5.8628	5.0265	4.7018
H9	1.0979	2.1464	2.6348	3.1312	4.0107	4.8499	1.7961	1.7708		4.5744	4.2166	5.8628	4.7018	5.0265
H10	4.0241	2.6286	2.0794	2.6040	1.0974	2.1832	4.6808	4.2166	4.5744		1.7761	2.5212	3.0937	2.5304
H11	4.0241	2.6286	2.0794	2.6040	1.0974	2.1832	4.6808	4.5744	4.2166	1.7761		2.5212	2.5304	3.0937
H12	5.7154	4.4937	3.3515	4.7683	2.1467	1.0985	6.5952	5.8628	5.8628	2.5212	2.5212		1.7814	1.7814
H13	4.8478	3.9417	2.6584	4.5776	2.1671	1.0976	5.8347	5.0265	4.7018	3.0937	2.5304	1.7814		1.7836
H14	4.8478	3.9417	2.6584	4.5776	2.1671	1.0976	5.8347	4.7018	5.0265	2.5304	3.0937	1.7814	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.098	C1	C2	O4	125.651
C2	C1	H7	109.275	C2	C1	H8	109.869
C2	C1	H9	109.869	C2	O3	C5	115.209
O3	C2	O4	123.251	O3	C5	C6	107.374
O3	C5	H10	108.353	O3	C5	H11	108.353
C5	C6	H12	109.308	C5	C6	H13	110.970
C5	C6	H14	110.970	C6	C5	H10	112.287
C6	C5	H11	112.287	H7	C1	H8	110.151
H7	C1	H9	110.151	H8	C1	H9	107.506
H10	C5	H11	108.052	H12	C6	H13	108.421
H12	C6	H14	108.421	H13	C6	H14	108.679

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

using model chemistry: TPSSh/daug-cc-pVDZ

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	0.774
2	C	0.487
3	O	-0.602
4	O	-0.870
5	C	1.852
6	C	0.090
7	H	-0.257
8	H	-0.015
9	H	-0.015
10	H	-0.498
11	H	-0.498
12	H	-0.267
13	H	-0.091
14	H	-0.091

	x	y	z	Total
	0.325	2.022	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	10.706	0.622	0.000
y	0.622	9.111	0.000
z	0.000	0.000	7.103

<r²>	202.776
(<r²>)^1/2	14.240

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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