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	hartrees
Energy at 0K	-306.931884
Energy at 298.15K
HF Energy	-305.892649
Nuclear repulsion energy	242.751688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3227	3227
2	A'	3178	3178
3	A'	3114	3114
4	A'	3108	3108
5	A'	3093	3093
6	A'	1795	1795
7	A'	1557	1557
8	A'	1538	1538
9	A'	1516	1516
10	A'	1468	1468
11	A'	1442	1442
12	A'	1419	1419
13	A'	1297	1297
14	A'	1159	1159
15	A'	1097	1097
16	A'	1035	1035
17	A'	958	958
18	A'	869	869
19	A'	638	638
20	A'	431	431
21	A'	370	370
22	A'	196	196
23	A"	3192	3192
24	A"	3191	3191
25	A"	3164	3164
26	A"	1525	1525
27	A"	1515	1515
28	A"	1308	1308
29	A"	1202	1202
30	A"	1080	1080
31	A"	824	824
32	A"	600	600
33	A"	270	270
34	A"	152	152
35	A"	73	73
36	A"	15	15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.031	0.000
C2	-0.912	-0.518	0.000
O3	0.000	0.490	0.000
O4	-0.610	-1.701	0.000
C5	1.389	0.064	0.000
C6	2.234	1.320	0.000
H7	-3.024	-0.795	0.000
H8	-2.467	0.654	0.882
H9	-2.467	0.654	-0.882
H10	1.564	-0.552	0.884
H11	1.564	-0.552	-0.884
H12	3.291	1.050	0.000
H13	2.029	1.922	-0.886
H14	2.029	1.922	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5079	2.3619	2.4318	3.7058	4.7297	1.0868	1.0903	1.0903	4.0224	4.0224	5.7002	4.8215	4.8215
C2	1.5079		1.3591	1.2213	2.3734	3.6436	2.1295	2.1374	2.1374	2.6292	2.6292	4.4866	3.9226	3.9226
O3	2.3619	1.3591		2.2739	1.4526	2.3831	3.2852	2.6250	2.6250	2.0761	2.0761	3.3388	2.6367	2.6367
O4	2.4318	1.2213	2.2739		2.6661	4.1488	2.5784	3.1264	3.1264	2.6126	2.6126	4.7736	4.5684	4.5684
C5	3.7058	2.3734	1.4526	2.6661		1.5142	4.4952	3.9991	3.9991	1.0910	1.0910	2.1431	2.1556	2.1556
C6	4.7297	3.6436	2.3831	4.1488	1.5142		5.6668	4.8287	4.8287	2.1758	2.1758	1.0918	1.0903	1.0903
H7	1.0868	2.1295	3.2852	2.5784	4.4952	5.6668		1.7853	1.7853	4.6780	4.6780	6.5791	5.8045	5.8045
H8	1.0903	2.1374	2.6250	3.1264	3.9991	4.8287	1.7853		1.7634	4.2073	4.5626	5.8390	4.9944	4.6711
H9	1.0903	2.1374	2.6250	3.1264	3.9991	4.8287	1.7853	1.7634		4.5626	4.2073	5.8390	4.6711	4.9944
H10	4.0224	2.6292	2.0761	2.6126	1.0910	2.1758	4.6780	4.2073	4.5626		1.7674	2.5163	3.0766	2.5165
H11	4.0224	2.6292	2.0761	2.6126	1.0910	2.1758	4.6780	4.5626	4.2073	1.7674		2.5163	2.5165	3.0766
H12	5.7002	4.4866	3.3388	4.7736	2.1431	1.0918	6.5791	5.8390	5.8390	2.5163	2.5163		1.7717	1.7717
H13	4.8215	3.9226	2.6367	4.5684	2.1556	1.0903	5.8045	4.9944	4.6711	3.0766	2.5165	1.7717		1.7726
H14	4.8215	3.9226	2.6367	4.5684	2.1556	1.0903	5.8045	4.6711	4.9944	2.5165	3.0766	1.7717	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.830	C1	C2	O4	125.677
C2	C1	H7	109.231	C2	C1	H8	109.650
C2	C1	H9	109.650	C2	O3	C5	115.113
O3	C2	O4	123.492	O3	C5	C6	106.865
O3	C5	H10	108.584	O3	C5	H11	108.584
C5	C6	H12	109.585	C5	C6	H13	110.660
C5	C6	H14	110.660	C6	C5	H10	112.249
C6	C5	H11	112.249	H7	C1	H8	110.181
H7	C1	H9	110.181	H8	C1	H9	107.931
H10	C5	H11	108.194	H12	C6	H13	108.565
H12	C6	H14	108.565	H13	C6	H14	108.749

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

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

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(T)=FULL/6-31+G**

States and conformations

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