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	hartrees
Energy at 0K	-59.399814
Energy at 298.15K
HF Energy	-59.399814
Nuclear repulsion energy	135.235779

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'	3209	3209	20.76	62.62	0.68	0.81
2	A'	3160	3160	51.80	65.62	0.70	0.82
3	A'	3106	3106	26.59	111.97	0.08	0.15
4	A'	3101	3101	6.79	155.46	0.01	0.02
5	A'	3086	3086	28.08	122.22	0.01	0.03
6	A'	1841	1841	301.84	4.02	0.37	0.54
7	A'	1529	1529	6.80	1.48	0.66	0.80
8	A'	1508	1508	3.22	18.61	0.72	0.83
9	A'	1483	1483	14.25	11.44	0.73	0.85
10	A'	1455	1455	3.10	4.97	0.26	0.42
11	A'	1423	1423	112.79	1.82	0.64	0.78
12	A'	1393	1393	5.88	1.62	0.52	0.69
13	A'	1299	1299	413.30	1.14	0.67	0.80
14	A'	1145	1145	19.85	11.96	0.21	0.34
15	A'	1095	1095	94.27	4.31	0.75	0.86
16	A'	1017	1017	4.49	1.99	0.39	0.56
17	A'	963	963	6.89	3.26	0.37	0.54
18	A'	873	873	8.36	11.31	0.31	0.48
19	A'	637	637	7.38	8.80	0.33	0.50
20	A'	423	423	0.84	0.35	0.68	0.81
21	A'	368	368	10.24	2.78	0.34	0.50
22	A'	195	195	5.52	0.43	0.71	0.83
23	A"	3175	3175	54.80	53.24	0.75	0.86
24	A"	3174	3174	43.30	5.29	0.75	0.86
25	A"	3149	3149	2.61	92.07	0.75	0.86
26	A"	1498	1498	7.00	14.88	0.75	0.86
27	A"	1489	1489	10.88	13.44	0.75	0.86
28	A"	1307	1307	0.60	17.18	0.75	0.86
29	A"	1179	1179	5.12	0.85	0.75	0.86
30	A"	1068	1068	8.06	2.70	0.75	0.86
31	A"	804	804	1.49	0.09	0.75	0.86
32	A"	606	606	5.01	1.78	0.75	0.86
33	A"	267	267	1.26	0.01	0.75	0.86
34	A"	153	153	5.99	0.02	0.75	0.86
35	A"	75	75	0.39	0.23	0.75	0.86
36	A"	19	19	0.57	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.331	0.029	0.000
C2	-0.909	-0.525	0.000
O3	0.000	0.479	0.000
O4	-0.608	-1.707	0.000
C5	1.391	0.065	0.000
C6	2.240	1.340	0.000
H7	-3.044	-0.804	0.000
H8	-2.481	0.660	0.889
H9	-2.481	0.660	-0.889
H10	1.577	-0.555	0.890
H11	1.577	-0.555	-0.890
H12	3.309	1.072	0.000
H13	2.030	1.946	-0.894
H14	2.030	1.946	0.894

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5265	2.3740	2.4464	3.7220	4.7547	1.0966	1.1003	1.1003	4.0506	4.0506	5.7352	4.8466	4.8466
C2	1.5265		1.3544	1.2198	2.3740	3.6591	2.1533	2.1603	2.1603	2.6407	2.6407	4.5096	3.9422	3.9422
O3	2.3740	1.3544		2.2693	1.4514	2.3992	3.3033	2.6419	2.6419	2.0853	2.0853	3.3613	2.6592	2.6592
O4	2.4464	1.2198	2.2693		2.6709	4.1701	2.5981	3.1468	3.1468	2.6258	2.6258	4.8023	4.5938	4.5938
C5	3.7220	2.3740	1.4514	2.6709		1.5316	4.5190	4.0172	4.0172	1.1000	1.1000	2.1663	2.1791	2.1791
C6	4.7547	3.6591	2.3992	4.1701	1.5316		5.7017	4.8518	4.8518	2.1950	2.1950	1.1019	1.1008	1.1008
H7	1.0966	2.1533	3.3033	2.5981	4.5190	5.7017		1.8026	1.8026	4.7127	4.7127	6.6237	5.8398	5.8398
H8	1.1003	2.1603	2.6419	3.1468	4.0172	4.8518	1.8026		1.7785	4.2363	4.5947	5.8723	5.0184	4.6908
H9	1.1003	2.1603	2.6419	3.1468	4.0172	4.8518	1.8026	1.7785		4.5947	4.2363	5.8723	4.6908	5.0184
H10	4.0506	2.6407	2.0853	2.6258	1.1000	2.1950	4.7127	4.2363	4.5947		1.7796	2.5368	3.1051	2.5415
H11	4.0506	2.6407	2.0853	2.6258	1.1000	2.1950	4.7127	4.5947	4.2363	1.7796		2.5368	2.5415	3.1051
H12	5.7352	4.5096	3.3613	4.8023	2.1663	1.1019	6.6237	5.8723	5.8723	2.5368	2.5368		1.7888	1.7888
H13	4.8466	3.9422	2.6592	4.5938	2.1791	1.1008	5.8398	5.0184	4.6908	3.1051	2.5415	1.7888		1.7884
H14	4.8466	3.9422	2.6592	4.5938	2.1791	1.1008	5.8398	4.6908	5.0184	2.5415	3.1051	1.7888	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.845	C1	C2	O4	125.580
C2	C1	H7	109.253	C2	C1	H8	109.590
C2	C1	H9	109.590	C2	O3	C5	115.539
O3	C2	O4	123.576	O3	C5	C6	107.053
O3	C5	H10	108.860	O3	C5	H11	108.860
C5	C6	H12	109.607	C5	C6	H13	110.676
C5	C6	H14	110.676	C6	C5	H10	112.003
C6	C5	H11	112.003	H7	C1	H8	110.275
H7	C1	H9	110.275	H8	C1	H9	107.840
H10	C5	H11	107.985	H12	C6	H13	108.594
H12	C6	H14	108.594	H13	C6	H14	108.637

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

using model chemistry: wB97X-D/CEP-31G*

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	-0.275
2	C	-0.182
3	O	-0.124
4	O	-0.135
5	C	-0.239
6	C	-0.266
7	H	0.171
8	H	0.150
9	H	0.150
10	H	0.164
11	H	0.164
12	H	0.139
13	H	0.142
14	H	0.142

	x	y	z	Total
	0.392	2.070	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	8.482	0.509	0.000
y	0.509	7.456	0.000
z	0.000	0.000	5.558

<r²>	165.771
(<r²>)^1/2	12.875

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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