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	hartrees
Energy at 0K	-307.436170
Energy at 298.15K
HF Energy	-307.436170
Nuclear repulsion energy	244.526395

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'	3192	3062	5.88	63.96	0.69	0.82
2	A'	3142	3014	22.11	76.40	0.70	0.83
3	A'	3074	2949	3.04	107.73	0.00	0.00
4	A'	3070	2946	15.33	123.25	0.06	0.12
5	A'	3061	2936	15.59	132.82	0.00	0.01
6	A'	1852	1777	263.23	3.22	0.37	0.54
7	A'	1520	1458	6.96	1.91	0.75	0.86
8	A'	1496	1435	3.18	15.17	0.75	0.86
9	A'	1466	1406	14.64	9.83	0.69	0.82
10	A'	1433	1374	8.90	2.86	0.70	0.82
11	A'	1400	1343	94.08	1.54	0.75	0.85
12	A'	1382	1326	29.35	1.89	0.74	0.85
13	A'	1291	1238	397.05	0.49	0.35	0.51
14	A'	1147	1101	16.39	6.30	0.15	0.26
15	A'	1100	1056	91.48	2.49	0.75	0.86
16	A'	1013	972	8.69	1.17	0.23	0.37
17	A'	970	931	4.91	2.15	0.14	0.25
18	A'	876	841	7.72	6.56	0.34	0.50
19	A'	650	624	7.01	7.43	0.33	0.50
20	A'	431	413	0.82	0.28	0.64	0.78
21	A'	373	358	10.15	2.76	0.31	0.48
22	A'	195	187	5.01	0.36	0.67	0.80
23	A"	3147	3019	28.53	72.50	0.75	0.86
24	A"	3147	3019	10.23	8.69	0.75	0.86
25	A"	3110	2984	8.18	87.99	0.75	0.86
26	A"	1481	1420	8.33	11.08	0.75	0.86
27	A"	1470	1411	10.58	9.81	0.75	0.86
28	A"	1301	1248	1.25	7.79	0.75	0.86
29	A"	1180	1132	4.49	0.58	0.75	0.86
30	A"	1062	1019	7.30	0.12	0.75	0.86
31	A"	809	776	1.07	0.18	0.75	0.86
32	A"	610	585	4.61	1.00	0.75	0.86
33	A"	267	256	1.09	0.03	0.75	0.86
34	A"	156	149	4.43	0.03	0.75	0.86
35	A"	60	58	0.23	0.24	0.75	0.86
36	A"	37	36	0.82	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.031	0.000
C2	-0.904	-0.517	0.000
O3	0.000	0.476	0.000
O4	-0.609	-1.682	0.000
C5	1.375	0.065	0.000
C6	2.222	1.312	0.000
H7	-3.013	-0.792	0.000
H8	-2.453	0.660	0.880
H9	-2.453	0.660	-0.880
H10	1.558	-0.557	0.881
H11	1.558	-0.557	-0.881
H12	3.282	1.043	0.000
H13	2.021	1.919	-0.886
H14	2.021	1.919	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5007	2.3438	2.4080	3.6761	4.7008	1.0881	1.0925	1.0925	4.0017	4.0017	5.6738	4.7988	4.7988
C2	1.5007		1.3431	1.2018	2.3519	3.6214	2.1270	2.1355	2.1355	2.6151	2.6151	4.4669	3.9080	3.9080
O3	2.3438	1.3431		2.2423	1.4351	2.3737	3.2691	2.6130	2.6130	2.0666	2.0666	3.3302	2.6361	2.6361
O4	2.4080	1.2018	2.2423		2.6427	4.1196	2.5640	3.1084	3.1084	2.5951	2.5951	4.7495	4.5455	4.5455
C5	3.6761	2.3519	1.4351	2.6427		1.5073	4.4708	3.9730	3.9730	1.0938	1.0938	2.1432	2.1539	2.1539
C6	4.7008	3.6214	2.3737	4.1196	1.5073		5.6418	4.8019	4.8019	2.1699	2.1699	1.0932	1.0926	1.0926
H7	1.0881	2.1270	3.2691	2.5640	4.4708	5.6418		1.7876	1.7876	4.6611	4.6611	6.5567	5.7856	5.7856
H8	1.0925	2.1355	2.6130	3.1084	3.9730	4.8019	1.7876		1.7603	4.1918	4.5468	5.8148	4.9722	4.6481
H9	1.0925	2.1355	2.6130	3.1084	3.9730	4.8019	1.7876	1.7603		4.5468	4.1918	5.8148	4.6481	4.9722
H10	4.0017	2.6151	2.0666	2.5951	1.0938	2.1699	4.6611	4.1918	4.5468		1.7623	2.5116	3.0765	2.5185
H11	4.0017	2.6151	2.0666	2.5951	1.0938	2.1699	4.6611	4.5468	4.1918	1.7623		2.5116	2.5185	3.0765
H12	5.6738	4.4669	3.3302	4.7495	2.1432	1.0932	6.5567	5.8148	5.8148	2.5116	2.5116		1.7721	1.7721
H13	4.7988	3.9080	2.6361	4.5455	2.1539	1.0926	5.7856	4.9722	4.6481	3.0765	2.5185	1.7721		1.7717
H14	4.7988	3.9080	2.6361	4.5455	2.1539	1.0926	5.7856	4.6481	4.9722	2.5185	3.0765	1.7721	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.895	C1	C2	O4	125.647
C2	C1	H7	109.460	C2	C1	H8	109.876
C2	C1	H9	109.876	C2	O3	C5	115.639
O3	C2	O4	123.457	O3	C5	C6	107.524
O3	C5	H10	108.864	O3	C5	H11	108.864
C5	C6	H12	109.980	C5	C6	H13	110.872
C5	C6	H14	110.872	C6	C5	H10	112.090
C6	C5	H11	112.090	H7	C1	H8	110.130
H7	C1	H9	110.130	H8	C1	H9	107.343
H10	C5	H11	107.337	H12	C6	H13	108.344
H12	C6	H14	108.344	H13	C6	H14	108.347

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

using model chemistry: PBE1PBE/6-311G**

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	-0.341
2	C	0.324
3	O	-0.325
4	O	-0.356
5	C	-0.067
6	C	-0.355
7	H	0.153
8	H	0.150
9	H	0.150
10	H	0.138
11	H	0.138
12	H	0.127
13	H	0.132
14	H	0.132

	x	y	z	Total
	0.264	1.914	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	9.020	0.481	0.000
y	0.481	7.743	0.000
z	0.000	0.000	6.023

<r²>	199.735
(<r²>)^1/2	14.133

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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