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	hartrees
Energy at 0K	-306.738131
Energy at 298.15K
HF Energy	-305.944527
Nuclear repulsion energy	245.584586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3041	9.78
2	A'	3235	2994	32.78
3	A'	3189	2951	16.76
4	A'	3173	2936	3.07
5	A'	3158	2922	18.66
6	A'	1943	1798	299.45
7	A'	1614	1493	5.65
8	A'	1583	1465	3.71
9	A'	1557	1440	14.93
10	A'	1528	1414	5.25
11	A'	1498	1386	114.92
12	A'	1478	1367	13.89
13	A'	1375	1272	458.49
14	A'	1213	1122	33.47
15	A'	1164	1077	72.02
16	A'	1074	994	6.64
17	A'	1009	934	5.30
18	A'	928	859	10.55
19	A'	677	627	11.06
20	A'	450	416	0.88
21	A'	391	362	10.57
22	A'	205	190	5.31
23	A"	3250	3007	55.54
24	A"	3245	3003	7.46
25	A"	3226	2985	0.37
26	A"	1570	1453	7.63
27	A"	1559	1443	9.59
28	A"	1381	1278	1.48
29	A"	1255	1161	5.12
30	A"	1133	1049	7.66
31	A"	852	789	0.16
32	A"	644	596	8.62
33	A"	280	259	1.07
34	A"	157	145	5.14
35	A"	84	78	0.05
36	A"	69	64	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.295	0.013	0.000
C2	-0.893	-0.525	0.000
O3	0.000	0.465	0.000
O4	-0.596	-1.680	0.000
C5	1.371	0.074	0.000
C6	2.200	1.335	0.000
H7	-2.998	-0.809	0.000
H8	-2.449	0.636	0.876
H9	-2.449	0.636	-0.876
H10	1.564	-0.538	0.877
H11	1.564	-0.538	-0.877
H12	3.258	1.085	0.000
H13	1.988	1.934	-0.881
H14	1.988	1.934	0.881

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5014	2.3387	2.3982	3.6665	4.6846	1.0820	1.0859	1.0859	3.9955	3.9955	5.6549	4.7758	4.7758
C2	1.5014		1.3332	1.1922	2.3421	3.6088	2.1244	2.1300	2.1300	2.6091	2.6091	4.4521	3.8890	3.8890
O3	2.3387	1.3332		2.2258	1.4261	2.3654	3.2577	2.6066	2.6066	2.0545	2.0545	3.3163	2.6243	2.6243
O4	2.3982	1.1922	2.2258		2.6351	4.1112	2.5554	3.0926	3.0926	2.5961	2.5961	4.7429	4.5291	4.5291
C5	3.6665	2.3421	1.4261	2.6351		1.5089	4.4579	3.9597	3.9597	1.0859	1.0859	2.1405	2.1489	2.1489
C6	4.6846	3.6088	2.3654	4.1112	1.5089		5.6226	4.7818	4.7818	2.1628	2.1628	1.0871	1.0861	1.0861
H7	1.0820	2.1244	3.2577	2.5554	4.4579	5.6226		1.7767	1.7767	4.6541	4.6541	6.5365	5.7589	5.7589
H8	1.0859	2.1300	2.6066	3.0926	3.9597	4.7818	1.7767		1.7519	4.1816	4.5339	5.7910	4.9456	4.6232
H9	1.0859	2.1300	2.6066	3.0926	3.9597	4.7818	1.7767	1.7519		4.5339	4.1816	5.7910	4.6232	4.9456
H10	3.9955	2.6091	2.0545	2.5961	1.0859	2.1628	4.6541	4.1816	4.5339		1.7530	2.5039	3.0622	2.5079
H11	3.9955	2.6091	2.0545	2.5961	1.0859	2.1628	4.6541	4.5339	4.1816	1.7530		2.5039	2.5079	3.0622
H12	5.6549	4.4521	3.3163	4.7429	2.1405	1.0871	6.5365	5.7910	5.7910	2.5039	2.5039		1.7629	1.7629
H13	4.7758	3.8890	2.6243	4.5291	2.1489	1.0861	5.7589	4.9456	4.6232	3.0622	2.5079	1.7629		1.7614
H14	4.7758	3.8890	2.6243	4.5291	2.1489	1.0861	5.7589	4.6232	4.9456	2.5079	3.0622	1.7629	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.046	C1	C2	O4	125.434
C2	C1	H7	109.564	C2	C1	H8	109.778
C2	C1	H9	109.778	C2	O3	C5	116.126
O3	C2	O4	123.520	O3	C5	C6	107.369
O3	C5	H10	108.991	O3	C5	H11	108.991
C5	C6	H12	110.027	C5	C6	H13	110.757
C5	C6	H14	110.757	C6	C5	H10	111.894
C6	C5	H11	111.894	H7	C1	H8	110.078
H7	C1	H9	110.078	H8	C1	H9	107.539
H10	C5	H11	107.644	H12	C6	H13	108.431
H12	C6	H14	108.431	H13	C6	H14	108.364

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

using model chemistry: CISD/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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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: CISD/6-311G*

States and conformations

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