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	hartrees
Energy at 0K	-307.460683
Energy at 298.15K
HF Energy	-307.460683
Nuclear repulsion energy	242.378900

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'	3104	3104	5.25	63.04	0.67	0.80
2	A'	3054	3054	18.60	77.75	0.68	0.81
3	A'	2992	2992	2.81	155.32	0.01	0.01
4	A'	2981	2981	18.45	10.35	0.75	0.85
5	A'	2979	2979	13.16	279.96	0.00	0.01
6	A'	1740	1740	234.11	4.58	0.23	0.38
7	A'	1465	1465	6.58	1.10	0.67	0.81
8	A'	1445	1445	2.94	11.11	0.75	0.86
9	A'	1419	1419	14.60	8.10	0.63	0.77
10	A'	1370	1370	6.07	2.97	0.68	0.81
11	A'	1348	1348	32.35	0.31	0.61	0.76
12	A'	1333	1333	23.21	2.43	0.63	0.77
13	A'	1213	1213	362.50	0.86	0.32	0.48
14	A'	1102	1102	6.39	6.49	0.11	0.19
15	A'	1034	1034	117.27	2.15	0.73	0.84
16	A'	975	975	13.32	1.07	0.13	0.23
17	A'	924	924	9.30	2.22	0.08	0.15
18	A'	829	829	7.48	7.54	0.26	0.41
19	A'	621	621	3.98	8.00	0.27	0.42
20	A'	417	417	0.80	0.36	0.62	0.77
21	A'	358	358	8.22	3.52	0.27	0.43
22	A'	188	188	5.08	0.43	0.61	0.75
23	A"	3059	3059	28.87	28.04	0.75	0.86
24	A"	3056	3056	3.38	55.63	0.75	0.86
25	A"	3016	3016	7.99	78.72	0.75	0.86
26	A"	1435	1435	6.87	8.34	0.75	0.86
27	A"	1424	1424	8.66	6.98	0.75	0.86
28	A"	1248	1248	0.84	5.84	0.75	0.86
29	A"	1135	1135	3.27	0.73	0.75	0.86
30	A"	1021	1021	4.91	0.05	0.75	0.86
31	A"	783	783	1.26	0.16	0.75	0.86
32	A"	587	587	2.78	0.86	0.75	0.86
33	A"	256	256	0.90	0.03	0.75	0.86
34	A"	152	152	4.06	0.04	0.75	0.86
35	A"	58	58	0.39	0.24	0.75	0.86
36	A"	11i	11i	0.37	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.040	0.000
C2	-0.917	-0.517	0.000
O3	0.000	0.488	0.000
O4	-0.624	-1.696	0.000
C5	1.389	0.064	0.000
C6	2.250	1.308	0.000
H7	-3.038	-0.784	0.000
H8	-2.475	0.673	0.884
H9	-2.475	0.673	-0.884
H10	1.565	-0.563	0.886
H11	1.565	-0.563	-0.886
H12	3.311	1.023	0.000
H13	2.059	1.922	-0.891
H14	2.059	1.922	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5087	2.3617	2.4267	3.7075	4.7416	1.0935	1.0983	1.0983	4.0290	4.0290	5.7153	4.8480	4.8480
C2	1.5087		1.3604	1.2150	2.3776	3.6553	2.1377	2.1505	2.1505	2.6356	2.6356	4.5001	3.9497	3.9497
O3	2.3617	1.3604		2.2714	1.4519	2.3949	3.2933	2.6342	2.6342	2.0830	2.0830	3.3542	2.6629	2.6629
O4	2.4267	1.2150	2.2714		2.6734	4.1576	2.5810	3.1339	3.1339	2.6189	2.6189	4.7834	4.5916	4.5916
C5	3.7075	2.3776	1.4519	2.6734		1.5136	4.5069	4.0096	4.0096	1.0997	1.0997	2.1489	2.1669	2.1669
C6	4.7416	3.6553	2.3949	4.1576	1.5136		5.6867	4.8483	4.8483	2.1811	2.1811	1.0987	1.0981	1.0981
H7	1.0935	2.1377	3.2933	2.5810	4.5069	5.6867		1.7947	1.7947	4.6925	4.6925	6.6013	5.8392	5.8392
H8	1.0983	2.1505	2.6342	3.1339	4.0096	4.8483	1.7947		1.7678	4.2245	4.5803	5.8634	5.0265	4.7028
H9	1.0983	2.1505	2.6342	3.1339	4.0096	4.8483	1.7947	1.7678		4.5803	4.2245	5.8634	4.7028	5.0265
H10	4.0290	2.6356	2.0830	2.6189	1.0997	2.1811	4.6925	4.2245	4.5803		1.7723	2.5205	3.0947	2.5338
H11	4.0290	2.6356	2.0830	2.6189	1.0997	2.1811	4.6925	4.5803	4.2245	1.7723		2.5205	2.5338	3.0947
H12	5.7153	4.5001	3.3542	4.7834	2.1489	1.0987	6.6013	5.8634	5.8634	2.5205	2.5205		1.7795	1.7795
H13	4.8480	3.9497	2.6629	4.5916	2.1669	1.0981	5.8392	5.0265	4.7028	3.0947	2.5338	1.7795		1.7812
H14	4.8480	3.9497	2.6629	4.5916	2.1669	1.0981	5.8392	4.7028	5.0265	2.5338	3.0947	1.7795	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.695	C1	C2	O4	125.644
C2	C1	H7	109.437	C2	C1	H8	110.165
C2	C1	H9	110.165	C2	O3	C5	115.392
O3	C2	O4	123.662	O3	C5	C6	107.706
O3	C5	H10	108.651	O3	C5	H11	108.651
C5	C6	H12	109.673	C5	C6	H13	111.140
C5	C6	H14	111.140	C6	C5	H10	112.184
C6	C5	H11	112.184	H7	C1	H8	109.936
H7	C1	H9	109.936	H8	C1	H9	107.176
H10	C5	H11	107.370	H12	C6	H13	108.200
H12	C6	H14	108.200	H13	C6	H14	108.390

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.255
2	C	0.237
3	O	-0.201
4	O	-0.293
5	C	-0.004
6	C	-0.234
7	H	0.108
8	H	0.102
9	H	0.102
10	H	0.092
11	H	0.092
12	H	0.081
13	H	0.086
14	H	0.086

	x	y	z	Total
	0.317	1.984	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	10.608	0.631	0.000
y	0.631	8.849	0.000
z	0.000	0.000	6.911

<r²>	203.198
(<r²>)^1/2	14.255

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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