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	hartrees
Energy at 0K	-304.818991
Energy at 298.15K
HF Energy	-304.165896
Nuclear repulsion energy	239.331078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3030	7.76
2	A'	3109	2989	22.06
3	A'	3056	2937	9.54
4	A'	3056	2937	3.88
5	A'	3043	2924	12.86
6	A'	1746	1678	121.44
7	A'	1595	1533	4.99
8	A'	1578	1517	4.62
9	A'	1550	1490	17.45
10	A'	1477	1419	7.17
11	A'	1457	1400	21.89
12	A'	1429	1374	3.22
13	A'	1252	1203	381.22
14	A'	1155	1110	9.52
15	A'	1070	1028	119.23
16	A'	1017	978	1.17
17	A'	914	879	1.87
18	A'	832	799	13.11
19	A'	622	598	8.06
20	A'	406	390	0.33
21	A'	355	342	11.57
22	A'	185	178	4.78
23	A"	3123	3001	33.76
24	A"	3118	2997	4.98
25	A"	3090	2970	9.48
26	A"	1567	1506	4.94
27	A"	1557	1497	8.09
28	A"	1322	1271	0.04
29	A"	1208	1161	4.84
30	A"	1112	1068	7.82
31	A"	850	817	0.71
32	A"	587	564	6.93
33	A"	260	250	1.66
34	A"	148	142	5.88
35	A"	100	96	0.97
36	A"	45	43	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.343	0.048	0.000
C2	-0.935	-0.538	0.000
O3	0.000	0.494	0.000
O4	-0.615	-1.729	0.000
C5	1.424	0.050	0.000
C6	2.250	1.346	0.000
H7	-3.070	-0.770	0.000
H8	-2.475	0.677	0.889
H9	-2.475	0.677	-0.889
H10	1.613	-0.565	0.890
H11	1.613	-0.565	-0.890
H12	3.324	1.113	0.000
H13	2.009	1.939	-0.892
H14	2.009	1.939	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5244	2.3847	2.4778	3.7661	4.7725	1.0942	1.0976	1.0976	4.1006	4.1006	5.7655	4.8281	4.8281
C2	1.5244		1.3932	1.2330	2.4310	3.7008	2.1472	2.1540	2.1540	2.6995	2.6995	4.5679	3.9498	3.9498
O3	2.3847	1.3932		2.3069	1.4915	2.4057	3.3200	2.6366	2.6366	2.1250	2.1250	3.3808	2.6303	2.6303
O4	2.4778	1.2330	2.3069		2.7057	4.2031	2.6355	3.1685	3.1685	2.6672	2.6672	4.8572	4.5974	4.5974
C5	3.7661	2.4310	1.4915	2.7057		1.5374	4.5677	4.0480	4.0480	1.0976	1.0976	2.1774	2.1695	2.1695
C6	4.7725	3.7008	2.4057	4.2031	1.5374		5.7252	4.8546	4.8546	2.2018	2.2018	1.0989	1.0972	1.0972
H7	1.0942	2.1472	3.3200	2.6355	4.5677	5.7252		1.7993	1.7993	4.7715	4.7715	6.6651	5.8250	5.8250
H8	1.0976	2.1540	2.6366	3.1685	4.0480	4.8546	1.7993		1.7788	4.2731	4.6286	5.8831	4.9877	4.6588
H9	1.0976	2.1540	2.6366	3.1685	4.0480	4.8546	1.7993	1.7788		4.6286	4.2731	5.8831	4.6588	4.9877
H10	4.1006	2.6995	2.1250	2.6672	1.0976	2.2018	4.7715	4.2731	4.6286		1.7791	2.5556	3.0978	2.5346
H11	4.1006	2.6995	2.1250	2.6672	1.0976	2.2018	4.7715	4.6286	4.2731	1.7791		2.5556	2.5346	3.0978
H12	5.7655	4.5679	3.3808	4.8572	2.1774	1.0989	6.6651	5.8831	5.8831	2.5556	2.5556		1.7901	1.7901
H13	4.8281	3.9498	2.6303	4.5974	2.1695	1.0972	5.8250	4.9877	4.6588	3.0978	2.5346	1.7901		1.7831
H14	4.8281	3.9498	2.6303	4.5974	2.1695	1.0972	5.8250	4.6588	4.9877	2.5346	3.0978	1.7901	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.564	C1	C2	O4	127.644
C2	C1	H7	109.066	C2	C1	H8	109.395
C2	C1	H9	109.395	C2	O3	C5	114.819
O3	C2	O4	122.792	O3	C5	C6	105.161
O3	C5	H10	109.383	O3	C5	H11	109.383
C5	C6	H12	110.254	C5	C6	H13	109.733
C5	C6	H14	109.733	C6	C5	H10	112.279
C6	C5	H11	112.279	H7	C1	H8	110.355
H7	C1	H9	110.355	H8	C1	H9	108.256
H10	C5	H11	108.281	H12	C6	H13	109.199
H12	C6	H14	109.199	H13	C6	H14	108.695

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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