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	hartrees
Energy at 0K	-304.807295
Energy at 298.15K
HF Energy	-304.167287
Nuclear repulsion energy	239.926634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3027	7.65
2	A'	3123	2987	21.13
3	A'	3068	2935	2.28
4	A'	3064	2931	11.05
5	A'	3055	2922	12.52
6	A'	1801	1723	128.12
7	A'	1601	1532	4.42
8	A'	1583	1514	4.48
9	A'	1556	1488	14.66
10	A'	1482	1417	7.49
11	A'	1463	1399	25.33
12	A'	1441	1379	1.50
13	A'	1272	1216	420.20
14	A'	1163	1113	10.98
15	A'	1086	1039	97.52
16	A'	1028	983	0.71
17	A'	926	886	1.45
18	A'	848	811	14.85
19	A'	632	605	9.10
20	A'	410	392	0.36
21	A'	360	344	11.52
22	A'	187	179	4.80
23	A"	3135	2999	31.56
24	A"	3130	2994	4.86
25	A"	3098	2963	12.17
26	A"	1570	1502	5.03
27	A"	1561	1493	8.22
28	A"	1330	1272	0.02
29	A"	1216	1163	5.13
30	A"	1118	1070	8.05
31	A"	854	817	0.70
32	A"	593	567	6.83
33	A"	262	250	1.67
34	A"	147	141	5.88
35	A"	109	105	1.12
36	A"	52	50	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.338	0.037	0.000
C2	-0.931	-0.541	0.000
O3	0.000	0.488	0.000
O4	-0.611	-1.725	0.000
C5	1.420	0.056	0.000
C6	2.240	1.355	0.000
H7	-3.062	-0.783	0.000
H8	-2.473	0.666	0.889
H9	-2.473	0.666	-0.889
H10	1.617	-0.557	0.889
H11	1.617	-0.557	-0.889
H12	3.315	1.127	0.000
H13	1.997	1.946	-0.891
H14	1.997	1.946	0.891

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5218	2.3810	2.4678	3.7581	4.7640	1.0937	1.0970	1.0970	4.0970	4.0970	5.7566	4.8197	4.8197
C2	1.5218		1.3875	1.2263	2.4251	3.6944	2.1448	2.1511	2.1511	2.6981	2.6981	4.5610	3.9435	3.9435
O3	2.3810	1.3875		2.2957	1.4844	2.4021	3.3149	2.6342	2.6342	2.1206	2.1206	3.3755	2.6283	2.6283
O4	2.4678	1.2263	2.2957		2.7007	4.1967	2.6260	3.1585	3.1585	2.6676	2.6676	4.8517	4.5902	4.5902
C5	3.7581	2.4251	1.4844	2.7007		1.5364	4.5594	4.0399	4.0399	1.0974	1.0974	2.1764	2.1681	2.1681
C6	4.7640	3.6944	2.4021	4.1967	1.5364		5.7165	4.8458	4.8458	2.1986	2.1986	1.0983	1.0966	1.0966
H7	1.0937	2.1448	3.3149	2.6260	4.5594	5.7165		1.7985	1.7985	4.7677	4.7677	6.6560	5.8164	5.8164
H8	1.0970	2.1511	2.6342	3.1585	4.0399	4.8458	1.7985		1.7777	4.2692	4.6245	5.8738	4.9790	4.6500
H9	1.0970	2.1511	2.6342	3.1585	4.0399	4.8458	1.7985	1.7777		4.6245	4.2692	5.8738	4.6500	4.9790
H10	4.0970	2.6981	2.1206	2.6676	1.0974	2.1986	4.7677	4.2692	4.6245		1.7776	2.5509	3.0948	2.5319
H11	4.0970	2.6981	2.1206	2.6676	1.0974	2.1986	4.7677	4.6245	4.2692	1.7776		2.5509	2.5319	3.0948
H12	5.7566	4.5610	3.3755	4.8517	2.1764	1.0983	6.6560	5.8738	5.8738	2.5509	2.5509		1.7891	1.7891
H13	4.8197	3.9435	2.6283	4.5902	2.1681	1.0966	5.8164	4.9790	4.6500	3.0948	2.5319	1.7891		1.7821
H14	4.8197	3.9435	2.6283	4.5902	2.1681	1.0966	5.8164	4.6500	4.9790	2.5319	3.0948	1.7891	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.768	C1	C2	O4	127.470
C2	C1	H7	109.082	C2	C1	H8	109.384
C2	C1	H9	109.384	C2	O3	C5	115.178
O3	C2	O4	122.762	O3	C5	C6	105.328
O3	C5	H10	109.534	O3	C5	H11	109.534
C5	C6	H12	110.281	C5	C6	H13	109.724
C5	C6	H14	109.724	C6	C5	H10	112.108
C6	C5	H11	112.108	H7	C1	H8	110.365
H7	C1	H9	110.365	H8	C1	H9	108.241
H10	C5	H11	108.179	H12	C6	H13	109.199
H12	C6	H14	109.199	H13	C6	H14	108.686

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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