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	hartrees
Energy at 0K	-307.694455
Energy at 298.15K
HF Energy	-307.694455
Nuclear repulsion energy	244.716785

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'	3199	3057	3.46	51.28	0.67	0.80
2	A'	3151	3011	15.64	61.03	0.68	0.81
3	A'	3088	2951	1.68	137.37	0.00	0.00
4	A'	3085	2948	12.52	107.22	0.04	0.09
5	A'	3075	2939	11.78	186.26	0.00	0.00
6	A'	1848	1766	298.59	7.72	0.27	0.43
7	A'	1528	1460	6.23	1.20	0.75	0.86
8	A'	1503	1437	2.91	6.50	0.75	0.86
9	A'	1476	1410	14.33	5.38	0.63	0.78
10	A'	1440	1376	9.94	0.90	0.61	0.76
11	A'	1410	1348	79.67	0.17	0.75	0.86
12	A'	1394	1333	26.26	0.60	0.35	0.52
13	A'	1304	1246	414.96	0.84	0.65	0.79
14	A'	1152	1101	21.99	7.94	0.10	0.19
15	A'	1112	1062	79.81	1.97	0.60	0.75
16	A'	1022	977	7.94	1.56	0.15	0.26
17	A'	972	929	4.61	2.39	0.18	0.31
18	A'	883	844	8.71	6.48	0.20	0.33
19	A'	651	622	8.36	7.37	0.21	0.34
20	A'	435	415	0.94	0.21	0.68	0.81
21	A'	380	363	9.41	3.11	0.21	0.35
22	A'	201	192	5.59	0.38	0.58	0.74
23	A"	3155	3016	5.16	51.73	0.75	0.86
24	A"	3155	3015	21.45	11.34	0.75	0.86
25	A"	3122	2984	4.80	68.47	0.75	0.86
26	A"	1490	1424	6.70	4.90	0.75	0.86
27	A"	1482	1416	7.82	4.13	0.75	0.86
28	A"	1311	1253	1.42	3.71	0.75	0.86
29	A"	1186	1133	3.98	0.27	0.75	0.86
30	A"	1073	1026	6.69	0.04	0.75	0.86
31	A"	815	779	0.59	0.17	0.75	0.86
32	A"	615	587	5.84	0.34	0.75	0.86
33	A"	262	250	1.01	0.01	0.75	0.86
34	A"	152	145	4.74	0.03	0.75	0.86
35	A"	82	78	0.20	0.18	0.75	0.86
36	A"	60	58	0.48	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.024	0.000
C2	-0.904	-0.515	0.000
O3	0.000	0.477	0.000
O4	-0.604	-1.678	0.000
C5	1.375	0.066	0.000
C6	2.222	1.315	0.000
H7	-3.009	-0.801	0.000
H8	-2.455	0.649	0.878
H9	-2.455	0.649	-0.878
H10	1.555	-0.551	0.880
H11	1.555	-0.551	-0.880
H12	3.277	1.045	0.000
H13	2.019	1.917	-0.884
H14	2.019	1.917	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5013	2.3493	2.4061	3.6805	4.7078	1.0844	1.0887	1.0887	4.0006	4.0006	5.6751	4.8026	4.8026
C2	1.5013		1.3418	1.2009	2.3520	3.6222	2.1243	2.1293	2.1293	2.6117	2.6117	4.4628	3.9039	3.9039
O3	2.3493	1.3418		2.2376	1.4349	2.3749	3.2690	2.6135	2.6135	2.0611	2.0611	3.3262	2.6330	2.6330
O4	2.4061	1.2009	2.2376		2.6380	4.1162	2.5596	3.1006	3.1006	2.5892	2.5892	4.7412	4.5373	4.5373
C5	3.6805	2.3520	1.4349	2.6380		1.5087	4.4690	3.9729	3.9729	1.0898	1.0898	2.1392	2.1499	2.1499
C6	4.7078	3.6222	2.3749	4.1162	1.5087		5.6428	4.8056	4.8056	2.1682	2.1682	1.0891	1.0888	1.0888
H7	1.0844	2.1243	3.2690	2.5596	4.4690	5.6428		1.7837	1.7837	4.6545	4.6545	6.5517	5.7837	5.7837
H8	1.0887	2.1293	2.6135	3.1006	3.9729	4.8056	1.7837		1.7568	4.1861	4.5403	5.8131	4.9733	4.6506
H9	1.0887	2.1293	2.6135	3.1006	3.9729	4.8056	1.7837	1.7568		4.5403	4.1861	5.8131	4.6506	4.9733
H10	4.0006	2.6117	2.0611	2.5892	1.0898	2.1682	4.6545	4.1861	4.5403		1.7594	2.5077	3.0691	2.5120
H11	4.0006	2.6117	2.0611	2.5892	1.0898	2.1682	4.6545	4.5403	4.1861	1.7594		2.5077	2.5120	3.0691
H12	5.6751	4.4628	3.3262	4.7412	2.1392	1.0891	6.5517	5.8131	5.8131	2.5077	2.5077		1.7679	1.7679
H13	4.8026	3.9039	2.6330	4.5373	2.1499	1.0888	5.7837	4.9733	4.6506	3.0691	2.5120	1.7679		1.7674
H14	4.8026	3.9039	2.6330	4.5373	2.1499	1.0888	5.7837	4.6506	4.9733	2.5120	3.0691	1.7679	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.320	C1	C2	O4	125.490
C2	C1	H7	109.430	C2	C1	H8	109.569
C2	C1	H9	109.569	C2	O3	C5	115.736
O3	C2	O4	123.190	O3	C5	C6	107.542
O3	C5	H10	108.674	O3	C5	H11	108.674
C5	C6	H12	109.817	C5	C6	H13	110.688
C5	C6	H14	110.688	C6	C5	H10	112.107
C6	C5	H11	112.107	H7	C1	H8	110.335
H7	C1	H9	110.335	H8	C1	H9	107.578
H10	C5	H11	107.646	H12	C6	H13	108.537
H12	C6	H14	108.537	H13	C6	H14	108.514

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.683
2	C	0.526
3	O	-0.016
4	O	-0.711
5	C	-0.381
6	C	-0.866
7	H	0.293
8	H	0.229
9	H	0.229
10	H	0.360
11	H	0.360
12	H	0.231
13	H	0.215
14	H	0.215

	x	y	z	Total
	0.227	2.047	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	9.976	0.566	0.000
y	0.566	8.690	0.000
z	0.000	0.000	6.834

<r²>	199.846
(<r²>)^1/2	14.137

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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