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	hartrees
Energy at 0K	-306.921789
Energy at 298.15K
HF Energy	-305.941930
Nuclear repulsion energy	243.643728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3040	9.08
2	A'	3127	2993	28.32
3	A'	3073	2942	16.86
4	A'	3064	2934	3.20
5	A'	3049	2919	17.75
6	A'	1846	1767	236.19
7	A'	1556	1489	5.56
8	A'	1528	1463	3.85
9	A'	1505	1441	13.60
10	A'	1467	1404	5.07
11	A'	1440	1379	82.22
12	A'	1422	1361	13.29
13	A'	1311	1255	410.41
14	A'	1166	1116	18.92
15	A'	1115	1068	81.65
16	A'	1034	990	9.05
17	A'	968	927	6.98
18	A'	888	850	10.60
19	A'	651	624	8.88
20	A'	435	417	0.71
21	A'	379	363	9.69
22	A'	201	192	4.66
23	A"	3138	3004	48.03
24	A"	3136	3002	6.32
25	A"	3112	2979	4.07
26	A"	1516	1451	7.63
27	A"	1504	1440	9.78
28	A"	1325	1268	1.07
29	A"	1209	1157	4.40
30	A"	1085	1039	5.37
31	A"	823	788	0.24
32	A"	611	585	6.26
33	A"	270	258	1.05
34	A"	152	145	4.73
35	A"	80	76	0.08
36	A"	57	55	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.031	0.000
C2	-0.904	-0.520	0.000
O3	0.000	0.483	0.000
O4	-0.606	-1.688	0.000
C5	1.377	0.061	0.000
C6	2.228	1.317	0.000
H7	-3.024	-0.795	0.000
H8	-2.463	0.660	0.884
H9	-2.463	0.660	-0.884
H10	1.559	-0.559	0.884
H11	1.559	-0.559	-0.884
H12	3.291	1.049	0.000
H13	2.023	1.923	-0.888
H14	2.023	1.923	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5105	2.3545	2.4214	3.6880	4.7172	1.0912	1.0949	1.0949	4.0136	4.0136	5.6934	4.8111	4.8111
C2	1.5105		1.3499	1.2060	2.3542	3.6308	2.1374	2.1452	2.1452	2.6180	2.6180	4.4788	3.9144	3.9144
O3	2.3545	1.3499		2.2536	1.4401	2.3789	3.2826	2.6229	2.6229	2.0735	2.0735	3.3393	2.6372	2.6372
O4	2.4214	1.2060	2.2536		2.6440	4.1300	2.5780	3.1214	3.1214	2.5969	2.5969	4.7616	4.5537	4.5537
C5	3.6880	2.3542	1.4401	2.6440		1.5165	4.4834	3.9858	3.9858	1.0957	1.0957	2.1536	2.1615	2.1615
C6	4.7172	3.6308	2.3789	4.1300	1.5165		5.6603	4.8187	4.8187	2.1789	2.1789	1.0962	1.0951	1.0951
H7	1.0912	2.1374	3.2826	2.5780	4.4834	5.6603		1.7917	1.7917	4.6738	4.6738	6.5784	5.8002	5.8002
H8	1.0949	2.1452	2.6229	3.1214	3.9858	4.8187	1.7917		1.7670	4.2033	4.5600	5.8346	4.9858	4.6603
H9	1.0949	2.1452	2.6229	3.1214	3.9858	4.8187	1.7917	1.7670		4.5600	4.2033	5.8346	4.6603	4.9858
H10	4.0136	2.6180	2.0735	2.5969	1.0957	2.1789	4.6738	4.2033	4.5600		1.7690	2.5231	3.0853	2.5250
H11	4.0136	2.6180	2.0735	2.5969	1.0957	2.1789	4.6738	4.5600	4.2033	1.7690		2.5231	2.5250	3.0853
H12	5.6934	4.4788	3.3393	4.7616	2.1536	1.0962	6.5784	5.8346	5.8346	2.5231	2.5231		1.7783	1.7783
H13	4.8111	3.9144	2.6372	4.5537	2.1615	1.0951	5.8002	4.9858	4.6603	3.0853	2.5250	1.7783		1.7770
H14	4.8111	3.9144	2.6372	4.5537	2.1615	1.0951	5.8002	4.6603	4.9858	2.5250	3.0853	1.7783	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.671	C1	C2	O4	125.727
C2	C1	H7	109.421	C2	C1	H8	109.816
C2	C1	H9	109.816	C2	O3	C5	115.042
O3	C2	O4	123.602	O3	C5	C6	107.113
O3	C5	H10	108.955	O3	C5	H11	108.955
C5	C6	H12	109.987	C5	C6	H13	110.679
C5	C6	H14	110.679	C6	C5	H10	112.046
C6	C5	H11	112.046	H7	C1	H8	110.090
H7	C1	H9	110.090	H8	C1	H9	107.586
H10	C5	H11	107.659	H12	C6	H13	108.490
H12	C6	H14	108.490	H13	C6	H14	108.450

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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