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	hartrees
Energy at 0K	-306.969514
Energy at 298.15K
HF Energy	-305.954933
Nuclear repulsion energy	244.120869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3057	8.18
2	A'	3155	3013	25.89
3	A'	3091	2952	17.78
4	A'	3087	2948	2.17
5	A'	3072	2934	16.22
6	A'	1892	1807	246.85
7	A'	1554	1485	4.59
8	A'	1525	1457	2.37
9	A'	1500	1433	10.63
10	A'	1472	1406	3.72
11	A'	1437	1372	87.82
12	A'	1421	1357	23.12
13	A'	1321	1262	432.20
14	A'	1173	1120	25.20
15	A'	1129	1079	59.28
16	A'	1036	989	10.07
17	A'	976	933	5.47
18	A'	898	858	11.71
19	A'	658	628	10.36
20	A'	436	417	0.68
21	A'	382	365	9.34
22	A'	201	192	4.47
23	A"	3163	3021	19.39
24	A"	3162	3020	28.40
25	A"	3132	2992	8.06
26	A"	1510	1442	5.87
27	A"	1504	1436	7.40
28	A"	1332	1272	1.88
29	A"	1212	1157	4.26
30	A"	1087	1039	4.48
31	A"	829	792	0.05
32	A"	613	586	6.68
33	A"	271	259	1.03
34	A"	152	145	4.39
35	A"	83	79	0.03
36	A"	64	61	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-2.309	0.028	0.000
C2	-0.901	-0.521	0.000
O3	0.000	0.480	0.000
O4	-0.604	-1.683	0.000
C5	1.372	0.062	0.000
C6	2.224	1.319	0.000
H7	-3.020	-0.799	0.000
H8	-2.457	0.655	0.884
H9	-2.457	0.655	-0.884
H10	1.561	-0.555	0.884
H11	1.561	-0.555	-0.884
H12	3.285	1.048	0.000
H13	2.017	1.923	-0.889
H14	2.017	1.923	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5109	2.3526	2.4158	3.6810	4.7134	1.0903	1.0939	1.0939	4.0120	4.0120	5.6864	4.8056	4.8056
C2	1.5109		1.3463	1.2000	2.3467	3.6267	2.1368	2.1411	2.1411	2.6162	2.6162	4.4707	3.9085	3.9085
O3	2.3526	1.3463		2.2455	1.4341	2.3775	3.2791	2.6167	2.6167	2.0709	2.0709	3.3342	2.6346	2.6346
O4	2.4158	1.2000	2.2455		2.6363	4.1243	2.5731	3.1120	3.1120	2.5960	2.5960	4.7521	4.5455	4.5455
C5	3.6810	2.3467	1.4341	2.6363		1.5183	4.4754	3.9739	3.9739	1.0948	1.0948	2.1522	2.1603	2.1603
C6	4.7134	3.6267	2.3775	4.1243	1.5183		5.6555	4.8097	4.8097	2.1757	2.1757	1.0951	1.0942	1.0942
H7	1.0903	2.1368	3.2791	2.5731	4.4754	5.6555		1.7923	1.7923	4.6716	4.6716	6.5699	5.7936	5.7936
H8	1.0939	2.1411	2.6167	3.1120	3.9739	4.8097	1.7923		1.7676	4.1960	4.5532	5.8229	4.9761	4.6498
H9	1.0939	2.1411	2.6167	3.1120	3.9739	4.8097	1.7923	1.7676		4.5532	4.1960	5.8229	4.6498	4.9761
H10	4.0120	2.6162	2.0709	2.5960	1.0948	2.1757	4.6716	4.1960	4.5532		1.7682	2.5149	3.0807	2.5196
H11	4.0120	2.6162	2.0709	2.5960	1.0948	2.1757	4.6716	4.5532	4.1960	1.7682		2.5149	2.5196	3.0807
H12	5.6864	4.4707	3.3342	4.7521	2.1522	1.0951	6.5699	5.8229	5.8229	2.5149	2.5149		1.7788	1.7788
H13	4.8056	3.9085	2.6346	4.5455	2.1603	1.0942	5.7936	4.9761	4.6498	3.0807	2.5196	1.7788		1.7770
H14	4.8056	3.9085	2.6346	4.5455	2.1603	1.0942	5.7936	4.6498	4.9761	2.5196	3.0807	1.7788	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.718	C1	C2	O4	125.652
C2	C1	H7	109.405	C2	C1	H8	109.527
C2	C1	H9	109.527	C2	O3	C5	115.096
O3	C2	O4	123.630	O3	C5	C6	107.234
O3	C5	H10	109.217	O3	C5	H11	109.217
C5	C6	H12	109.817	C5	C6	H13	110.516
C5	C6	H14	110.516	C6	C5	H10	111.709
C6	C5	H11	111.709	H7	C1	H8	110.286
H7	C1	H9	110.286	H8	C1	H9	107.785
H10	C5	H11	107.719	H12	C6	H13	108.677
H12	C6	H14	108.677	H13	C6	H14	108.587

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)