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	hartrees
Energy at 0K	-306.842740
Energy at 298.15K
HF Energy	-305.872366
Nuclear repulsion energy	242.905497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3190	3097
2	A'	3143	3051
3	A'	3078	2988
4	A'	3077	2987
5	A'	3064	2975
6	A'	1836	1782
7	A'	1564	1518
8	A'	1542	1497
9	A'	1519	1475
10	A'	1471	1428
11	A'	1446	1404
12	A'	1420	1379
13	A'	1315	1276
14	A'	1166	1131
15	A'	1107	1074
16	A'	1038	1008
17	A'	966	938
18	A'	879	853
19	A'	645	626
20	A'	432	419
21	A'	375	364
22	A'	199	193
23	A"	3154	3062
24	A"	3151	3059
25	A"	3122	3031
26	A"	1532	1487
27	A"	1519	1475
28	A"	1315	1277
29	A"	1211	1175
30	A"	1088	1056
31	A"	829	805
32	A"	605	587
33	A"	278	270
34	A"	157	152
35	A"	83	80
36	A"	67	65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.314	0.037	0.000
C2	-0.910	-0.515	0.000
O3	0.000	0.491	0.000
O4	-0.609	-1.695	0.000
C5	1.383	0.057	0.000
C6	2.234	1.311	0.000
H7	-3.028	-0.790	0.000
H8	-2.465	0.666	0.885
H9	-2.465	0.666	-0.885
H10	1.560	-0.565	0.886
H11	1.560	-0.565	-0.886
H12	3.298	1.041	0.000
H13	2.028	1.917	-0.890
H14	2.028	1.917	0.890

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5084	2.3579	2.4300	3.6965	4.7227	1.0929	1.0965	1.0965	4.0193	4.0193	5.7008	4.8147	4.8147
C2	1.5084		1.3570	1.2175	2.3632	3.6359	2.1357	2.1440	2.1440	2.6249	2.6249	4.4866	3.9171	3.9171
O3	2.3579	1.3570		2.2697	1.4493	2.3795	3.2881	2.6248	2.6248	2.0820	2.0820	3.3435	2.6343	2.6343
O4	2.4300	1.2175	2.2697		2.6531	4.1376	2.5824	3.1307	3.1307	2.6017	2.6017	4.7699	4.5604	4.5604
C5	3.6965	2.3632	1.4493	2.6531		1.5153	4.4914	3.9948	3.9948	1.0971	1.0971	2.1530	2.1606	2.1606
C6	4.7227	3.6359	2.3795	4.1376	1.5153		5.6660	4.8248	4.8248	2.1811	2.1811	1.0978	1.0964	1.0964
H7	1.0929	2.1357	3.2881	2.5824	4.4914	5.6660		1.7949	1.7949	4.6784	4.6784	6.5857	5.8042	5.8042
H8	1.0965	2.1440	2.6248	3.1307	3.9948	4.8248	1.7949		1.7705	4.2091	4.5666	5.8425	4.9906	4.6642
H9	1.0965	2.1440	2.6248	3.1307	3.9948	4.8248	1.7949	1.7705		4.5666	4.2091	5.8425	4.6642	4.9906
H10	4.0193	2.6249	2.0820	2.6017	1.0971	2.1811	4.6784	4.2091	4.5666		1.7720	2.5265	3.0877	2.5258
H11	4.0193	2.6249	2.0820	2.6017	1.0971	2.1811	4.6784	4.5666	4.2091	1.7720		2.5265	2.5258	3.0877
H12	5.7008	4.4866	3.3435	4.7699	2.1530	1.0978	6.5857	5.8425	5.8425	2.5265	2.5265		1.7810	1.7810
H13	4.8147	3.9171	2.6343	4.5604	2.1606	1.0964	5.8042	4.9906	4.6642	3.0877	2.5258	1.7810		1.7800
H14	4.8147	3.9171	2.6343	4.5604	2.1606	1.0964	5.8042	4.6642	4.9906	2.5258	3.0877	1.7810	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.641	C1	C2	O4	125.779
C2	C1	H7	109.335	C2	C1	H8	109.774
C2	C1	H9	109.774	C2	O3	C5	114.690
O3	C2	O4	123.580	O3	C5	C6	106.752
O3	C5	H10	108.917	O3	C5	H11	108.917
C5	C6	H12	109.941	C5	C6	H13	110.620
C5	C6	H14	110.620	C6	C5	H10	112.228
C6	C5	H11	112.228	H7	C1	H8	110.130
H7	C1	H9	110.130	H8	C1	H9	107.679
H10	C5	H11	107.721	H12	C6	H13	108.530
H12	C6	H14	108.530	H13	C6	H14	108.539

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

using model chemistry: CCSD(T)=FULL/6-31G*

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

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

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