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	hartrees
Energy at 0K	-307.390996
Energy at 298.15K
HF Energy	-307.390996
Nuclear repulsion energy	244.176162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3213	3066	5.05	64.03	0.69	0.82
2	A'	3164	3019	19.27	73.91	0.71	0.83
3	A'	3088	2947	2.47	101.63	0.00	0.01
4	A'	3082	2941	16.12	95.05	0.08	0.15
5	A'	3076	2936	14.35	120.27	0.00	0.01
6	A'	1866	1781	237.60	3.20	0.34	0.51
7	A'	1530	1460	6.14	1.15	0.71	0.83
8	A'	1508	1439	2.01	22.53	0.75	0.86
9	A'	1479	1411	13.25	14.48	0.73	0.84
10	A'	1443	1377	9.82	5.12	0.73	0.84
11	A'	1414	1349	100.06	3.54	0.74	0.85
12	A'	1390	1326	16.26	3.16	0.61	0.76
13	A'	1307	1247	385.47	0.38	0.26	0.41
14	A'	1152	1099	20.32	6.34	0.16	0.27
15	A'	1107	1056	77.86	2.72	0.75	0.86
16	A'	1018	971	5.83	1.05	0.21	0.34
17	A'	972	927	3.90	2.17	0.18	0.31
18	A'	878	838	6.54	8.35	0.35	0.52
19	A'	649	619	7.01	7.42	0.33	0.49
20	A'	430	410	0.90	0.34	0.69	0.82
21	A'	373	356	10.41	2.50	0.32	0.48
22	A'	195	186	5.26	0.28	0.66	0.80
23	A"	3168	3024	29.24	30.83	0.75	0.86
24	A"	3166	3021	3.28	55.85	0.75	0.86
25	A"	3128	2985	11.01	77.07	0.75	0.86
26	A"	1496	1428	6.24	18.91	0.75	0.86
27	A"	1485	1417	9.04	15.80	0.75	0.86
28	A"	1301	1241	0.69	10.95	0.75	0.86
29	A"	1186	1132	4.80	1.31	0.75	0.86
30	A"	1066	1017	8.43	0.56	0.75	0.86
31	A"	810	773	1.10	0.20	0.75	0.86
32	A"	607	580	4.91	1.34	0.75	0.86
33	A"	269	257	1.03	0.01	0.75	0.86
34	A"	157	150	4.23	0.01	0.75	0.86
35	A"	61	58	0.03	0.33	0.75	0.86
36	A"	47	45	0.96	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.035	0.000
C2	-0.905	-0.513	0.000
O3	0.000	0.482	0.000
O4	-0.608	-1.684	0.000
C5	1.373	0.063	0.000
C6	2.228	1.306	0.000
H7	-3.016	-0.789	0.000
H8	-2.461	0.664	0.880
H9	-2.461	0.664	-0.880
H10	1.554	-0.562	0.881
H11	1.554	-0.562	-0.881
H12	3.287	1.031	0.000
H13	2.031	1.916	-0.886
H14	2.031	1.916	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5028	2.3475	2.4147	3.6776	4.7074	1.0889	1.0933	1.0933	4.0023	4.0023	5.6792	4.8086	4.8086
C2	1.5028		1.3450	1.2080	2.3496	3.6229	2.1292	2.1400	2.1400	2.6124	2.6124	4.4671	3.9123	3.9123
O3	2.3475	1.3450		2.2496	1.4355	2.3756	3.2732	2.6196	2.6196	2.0687	2.0687	3.3321	2.6396	2.6396
O4	2.4147	1.2080	2.2496		2.6413	4.1215	2.5687	3.1173	3.1173	2.5905	2.5905	4.7480	4.5509	4.5509
C5	3.6776	2.3496	1.4355	2.6413		1.5092	4.4712	3.9789	3.9789	1.0948	1.0948	2.1448	2.1569	2.1569
C6	4.7074	3.6229	2.3756	4.1215	1.5092		5.6474	4.8134	4.8134	2.1726	2.1726	1.0937	1.0933	1.0933
H7	1.0889	2.1292	3.2732	2.5687	4.4712	5.6474		1.7877	1.7877	4.6598	4.6598	6.5605	5.7949	5.7949
H8	1.0933	2.1400	2.6196	3.1173	3.9789	4.8134	1.7877		1.7608	4.1972	4.5518	5.8257	4.9864	4.6630
H9	1.0933	2.1400	2.6196	3.1173	3.9789	4.8134	1.7877	1.7608		4.5518	4.1972	5.8257	4.6630	4.9864
H10	4.0023	2.6124	2.0687	2.5905	1.0948	2.1726	4.6598	4.1972	4.5518		1.7620	2.5132	3.0803	2.5229
H11	4.0023	2.6124	2.0687	2.5905	1.0948	2.1726	4.6598	4.5518	4.1972	1.7620		2.5132	2.5229	3.0803
H12	5.6792	4.4671	3.3321	4.7480	2.1448	1.0937	6.5605	5.8257	5.8257	2.5132	2.5132		1.7728	1.7728
H13	4.8086	3.9123	2.6396	4.5509	2.1569	1.0933	5.7949	4.9864	4.6630	3.0803	2.5229	1.7728		1.7724
H14	4.8086	3.9123	2.6396	4.5509	2.1569	1.0933	5.7949	4.6630	4.9864	2.5229	3.0803	1.7728	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.920	C1	C2	O4	125.593
C2	C1	H7	109.443	C2	C1	H8	110.035
C2	C1	H9	110.035	C2	O3	C5	115.317
O3	C2	O4	123.487	O3	C5	C6	107.531
O3	C5	H10	108.935	O3	C5	H11	108.935
C5	C6	H12	109.950	C5	C6	H13	110.941
C5	C6	H14	110.941	C6	C5	H10	112.108
C6	C5	H11	112.108	H7	C1	H8	110.014
H7	C1	H9	110.014	H8	C1	H9	107.275
H10	C5	H11	107.158	H12	C6	H13	108.310
H12	C6	H14	108.310	H13	C6	H14	108.304

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

using model chemistry: HSEh1PBE/6-31G**

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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Number	Element	Mulliken
1	C	-0.463
2	C	0.593
3	O	-0.463
4	O	-0.473
5	C	-0.001
6	C	-0.415
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.145
11	H	0.145
12	H	0.138
13	H	0.147
14	H	0.147

	x	y	z	Total
	0.269	1.947	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	8.540	0.466	0.000
y	0.466	7.346	0.000
z	0.000	0.000	5.682

<r²>	199.799
(<r²>)^1/2	14.135

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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