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	hartrees
Energy at 0K	-306.908096
Energy at 298.15K
HF Energy	-305.942726
Nuclear repulsion energy	244.087314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3044	7.90
2	A'	3141	3000	25.32
3	A'	3081	2942	17.00
4	A'	3073	2935	2.41
5	A'	3059	2922	16.28
6	A'	1889	1805	249.47
7	A'	1560	1490	5.90
8	A'	1530	1461	3.92
9	A'	1507	1439	13.23
10	A'	1472	1406	5.92
11	A'	1444	1380	99.43
12	A'	1426	1362	16.50
13	A'	1326	1266	427.59
14	A'	1174	1121	26.69
15	A'	1128	1077	64.40
16	A'	1039	992	7.89
17	A'	978	934	6.58
18	A'	898	858	10.35
19	A'	659	629	9.91
20	A'	438	419	0.75
21	A'	383	366	9.73
22	A'	202	193	4.76
23	A"	3150	3009	41.79
24	A"	3148	3006	6.25
25	A"	3123	2982	6.07
26	A"	1517	1449	7.94
27	A"	1506	1438	10.14
28	A"	1331	1272	1.16
29	A"	1213	1158	4.57
30	A"	1091	1042	5.92
31	A"	826	788	0.28
32	A"	617	589	6.21
33	A"	270	258	1.06
34	A"	152	145	4.80
35	A"	84	80	0.02
36	A"	66	63	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.026	0.000
C2	-0.901	-0.521	0.000
O3	0.000	0.479	0.000
O4	-0.603	-1.684	0.000
C5	1.374	0.063	0.000
C6	2.223	1.320	0.000
H7	-3.019	-0.801	0.000
H8	-2.462	0.655	0.883
H9	-2.462	0.655	-0.883
H10	1.561	-0.556	0.884
H11	1.561	-0.556	-0.884
H12	3.286	1.055	0.000
H13	2.016	1.926	-0.888
H14	2.016	1.926	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5093	2.3519	2.4148	3.6824	4.7120	1.0906	1.0944	1.0944	4.0107	4.0107	5.6875	4.8059	4.8059
C2	1.5093		1.3458	1.2008	2.3493	3.6263	2.1359	2.1437	2.1437	2.6160	2.6160	4.4736	3.9098	3.9098
O3	2.3519	1.3458		2.2452	1.4357	2.3769	3.2787	2.6212	2.6212	2.0706	2.0706	3.3358	2.6360	2.6360
O4	2.4148	1.2008	2.2452		2.6388	4.1245	2.5720	3.1148	3.1148	2.5952	2.5952	4.7564	4.5476	4.5476
C5	3.6824	2.3493	1.4357	2.6388		1.5165	4.4772	3.9805	3.9805	1.0953	1.0953	2.1533	2.1609	2.1609
C6	4.7120	3.6263	2.3769	4.1245	1.5165		5.6546	4.8134	4.8134	2.1773	2.1773	1.0955	1.0945	1.0945
H7	1.0906	2.1359	3.2787	2.5720	4.4772	5.6546		1.7910	1.7910	4.6703	4.6703	6.5719	5.7944	5.7944
H8	1.0944	2.1437	2.6212	3.1148	3.9805	4.8134	1.7910		1.7657	4.2005	4.5570	5.8287	4.9805	4.6551
H9	1.0944	2.1437	2.6212	3.1148	3.9805	4.8134	1.7910	1.7657		4.5570	4.2005	5.8287	4.6551	4.9805
H10	4.0107	2.6160	2.0706	2.5952	1.0953	2.1773	4.6703	4.2005	4.5570		1.7677	2.5204	3.0834	2.5235
H11	4.0107	2.6160	2.0706	2.5952	1.0953	2.1773	4.6703	4.5570	4.2005	1.7677		2.5204	2.5235	3.0834
H12	5.6875	4.4736	3.3358	4.7564	2.1533	1.0955	6.5719	5.8287	5.8287	2.5204	2.5204		1.7772	1.7772
H13	4.8059	3.9098	2.6360	4.5476	2.1609	1.0945	5.7944	4.9805	4.6551	3.0834	2.5235	1.7772		1.7758
H14	4.8059	3.9098	2.6360	4.5476	2.1609	1.0945	5.7944	4.6551	4.9805	2.5235	3.0834	1.7772	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.796	C1	C2	O4	125.625
C2	C1	H7	109.427	C2	C1	H8	109.816
C2	C1	H9	109.816	C2	O3	C5	115.226
O3	C2	O4	123.579	O3	C5	C6	107.208
O3	C5	H10	109.052	O3	C5	H11	109.052
C5	C6	H12	110.003	C5	C6	H13	110.672
C5	C6	H14	110.672	C6	C5	H10	111.935
C6	C5	H11	111.935	H7	C1	H8	110.104
H7	C1	H9	110.104	H8	C1	H9	107.552
H10	C5	H11	107.604	H12	C6	H13	108.494
H12	C6	H14	108.494	H13	C6	H14	108.438

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

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

States and conformations

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