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	hartrees
Energy at 0K	-307.646815
Energy at 298.15K
HF Energy	-307.646815
Nuclear repulsion energy	244.541198

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	5.71	59.93	0.69	0.82
2	A'	3161	3161	21.56	69.69	0.70	0.83
3	A'	3097	3097	13.17	8.70	0.29	0.45
4	A'	3097	3097	4.20	185.77	0.04	0.07
5	A'	3085	3085	14.33	124.89	0.01	0.01
6	A'	1878	1878	280.51	3.62	0.45	0.62
7	A'	1545	1545	6.61	1.51	0.74	0.85
8	A'	1521	1521	3.47	16.00	0.75	0.85
9	A'	1495	1495	15.27	9.89	0.71	0.83
10	A'	1454	1454	7.81	2.97	0.50	0.66
11	A'	1421	1421	93.85	1.20	0.75	0.85
12	A'	1405	1405	28.96	1.64	0.73	0.84
13	A'	1308	1308	424.32	0.41	0.51	0.68
14	A'	1161	1161	30.32	6.58	0.15	0.26
15	A'	1115	1115	73.83	2.92	0.69	0.81
16	A'	1026	1026	8.28	1.50	0.23	0.37
17	A'	975	975	4.99	2.11	0.23	0.37
18	A'	890	890	9.43	6.99	0.34	0.50
19	A'	653	653	8.96	7.65	0.33	0.50
20	A'	434	434	0.79	0.24	0.67	0.80
21	A'	381	381	10.13	2.77	0.31	0.48
22	A'	201	201	4.81	0.35	0.69	0.82
23	A"	3167	3167	35.58	21.96	0.75	0.86
24	A"	3165	3165	3.07	50.49	0.75	0.86
25	A"	3135	3135	7.27	84.12	0.75	0.86
26	A"	1509	1509	8.70	11.45	0.75	0.86
27	A"	1496	1496	10.53	10.28	0.75	0.86
28	A"	1323	1323	1.43	9.00	0.75	0.86
29	A"	1195	1195	4.92	0.65	0.75	0.86
30	A"	1077	1077	7.46	0.25	0.75	0.86
31	A"	818	818	0.55	0.18	0.75	0.86
32	A"	611	611	6.15	1.08	0.75	0.86
33	A"	268	268	1.09	0.03	0.75	0.86
34	A"	154	154	4.71	0.02	0.75	0.86
35	A"	77	77	0.14	0.24	0.75	0.86
36	A"	47	47	0.80	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.019	0.000
C2	-0.901	-0.522	0.000
O3	0.000	0.476	0.000
O4	-0.598	-1.682	0.000
C5	1.376	0.068	0.000
C6	2.215	1.325	0.000
H7	-3.011	-0.807	0.000
H8	-2.459	0.646	0.880
H9	-2.459	0.646	-0.880
H10	1.559	-0.551	0.881
H11	1.559	-0.551	-0.881
H12	3.276	1.070	0.000
H13	2.004	1.927	-0.885
H14	2.004	1.927	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5049	2.3498	2.4101	3.6811	4.7044	1.0866	1.0908	1.0908	4.0042	4.0042	5.6791	4.7944	4.7944
C2	1.5049		1.3441	1.1991	2.3516	3.6215	2.1294	2.1367	2.1367	2.6130	2.6130	4.4699	3.9006	3.9006
O3	2.3498	1.3441		2.2393	1.4352	2.3718	3.2728	2.6172	2.6172	2.0645	2.0645	3.3295	2.6273	2.6273
O4	2.4101	1.1991	2.2393		2.6375	4.1171	2.5669	3.1074	3.1074	2.5899	2.5899	4.7520	4.5360	4.5360
C5	3.6811	2.3516	1.4352	2.6375		1.5113	4.4730	3.9768	3.9768	1.0920	1.0920	2.1485	2.1528	2.1528
C6	4.7044	3.6215	2.3718	4.1171	1.5113		5.6436	4.8041	4.8041	2.1736	2.1736	1.0913	1.0908	1.0908
H7	1.0866	2.1294	3.2728	2.5669	4.4730	5.6436		1.7854	1.7854	4.6612	4.6612	6.5612	5.7795	5.7795
H8	1.0908	2.1367	2.6172	3.1074	3.9768	4.8041	1.7854		1.7591	4.1928	4.5474	5.8177	4.9669	4.6431
H9	1.0908	2.1367	2.6172	3.1074	3.9768	4.8041	1.7854	1.7591		4.5474	4.1928	5.8177	4.6431	4.9669
H10	4.0042	2.6130	2.0645	2.5899	1.0920	2.1736	4.6612	4.1928	4.5474		1.7618	2.5204	3.0751	2.5178
H11	4.0042	2.6130	2.0645	2.5899	1.0920	2.1736	4.6612	4.5474	4.1928	1.7618		2.5204	2.5178	3.0751
H12	5.6791	4.4699	3.3295	4.7520	2.1485	1.0913	6.5612	5.8177	5.8177	2.5204	2.5204		1.7707	1.7707
H13	4.7944	3.9006	2.6273	4.5360	2.1528	1.0908	5.7795	4.9669	4.6431	3.0751	2.5178	1.7707		1.7690
H14	4.7944	3.9006	2.6273	4.5360	2.1528	1.0908	5.7795	4.6431	4.9669	2.5178	3.0751	1.7707	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.001	C1	C2	O4	125.700
C2	C1	H7	109.444	C2	C1	H8	109.777
C2	C1	H9	109.777	C2	O3	C5	115.538
O3	C2	O4	123.299	O3	C5	C6	107.183
O3	C5	H10	108.797	O3	C5	H11	108.797
C5	C6	H12	110.241	C5	C6	H13	110.609
C5	C6	H14	110.609	C6	C5	H10	112.217
C6	C5	H11	112.217	H7	C1	H8	110.167
H7	C1	H9	110.167	H8	C1	H9	107.485
H10	C5	H11	107.546	H12	C6	H13	108.475
H12	C6	H14	108.475	H13	C6	H14	108.361

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

using model chemistry: M06-2X/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	-0.740
2	C	0.447
3	O	-0.335
4	O	-0.375
5	C	-0.258
6	C	-0.683
7	H	0.258
8	H	0.256
9	H	0.256
10	H	0.235
11	H	0.235
12	H	0.231
13	H	0.235
14	H	0.235

	x	y	z	Total
	0.226	1.877	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	8.629	0.450	0.000
y	0.450	7.579	0.000
z	0.000	0.000	5.877

<r²>	199.917
(<r²>)^1/2	14.139

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

using model chemistry: M06-2X/6-311G*

States and conformations

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