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	hartrees
Energy at 0K	-307.732357
Energy at 298.15K
HF Energy	-307.732357
Nuclear repulsion energy	242.561687

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'	3174	3056	6.49	64.51	0.68	0.81
2	A'	3120	3004	25.50	76.97	0.70	0.82
3	A'	3065	2951	18.28	73.40	0.10	0.18
4	A'	3062	2948	1.68	176.17	0.01	0.02
5	A'	3048	2935	19.14	143.75	0.01	0.01
6	A'	1797	1730	290.73	7.92	0.27	0.43
7	A'	1522	1465	6.06	1.51	0.70	0.82
8	A'	1503	1447	3.50	12.51	0.73	0.85
9	A'	1476	1421	15.21	8.54	0.68	0.81
10	A'	1432	1379	5.18	3.34	0.72	0.84
11	A'	1408	1356	51.18	0.75	0.75	0.86
12	A'	1392	1340	10.59	2.23	0.75	0.86
13	A'	1272	1225	430.57	0.83	0.49	0.66
14	A'	1136	1094	12.27	7.12	0.14	0.24
15	A'	1071	1031	115.85	2.82	0.73	0.84
16	A'	1013	975	4.29	1.51	0.22	0.36
17	A'	948	912	7.16	2.21	0.23	0.37
18	A'	858	826	10.36	8.07	0.28	0.43
19	A'	635	611	5.49	8.46	0.26	0.42
20	A'	430	414	0.98	0.43	0.67	0.80
21	A'	366	353	8.70	3.28	0.25	0.40
22	A'	191	184	6.09	0.31	0.57	0.72
23	A"	3132	3015	40.55	14.37	0.75	0.86
24	A"	3127	3011	4.77	58.33	0.75	0.86
25	A"	3105	2989	3.03	95.57	0.75	0.86
26	A"	1491	1436	7.78	9.70	0.75	0.86
27	A"	1482	1427	10.08	7.69	0.75	0.86
28	A"	1295	1247	0.97	8.26	0.75	0.86
29	A"	1178	1134	3.96	0.71	0.75	0.86
30	A"	1066	1026	6.00	0.06	0.75	0.86
31	A"	811	781	0.56	0.32	0.75	0.86
32	A"	606	584	5.42	0.97	0.75	0.86
33	A"	263	253	1.08	0.02	0.75	0.86
34	A"	153	148	5.29	0.02	0.75	0.86
35	A"	64	62	0.34	0.40	0.75	0.86
36	A"	35	34	0.48	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.319	0.018	0.000
C2	-0.912	-0.527	0.000
O3	0.000	0.473	0.000
O4	-0.612	-1.704	0.000
C5	1.395	0.077	0.000
C6	2.231	1.342	0.000
H7	-3.028	-0.809	0.000
H8	-2.478	0.646	0.882
H9	-2.478	0.646	-0.882
H10	1.582	-0.540	0.884
H11	1.582	-0.540	-0.884
H12	3.295	1.080	0.000
H13	2.027	1.949	-0.888
H14	2.027	1.949	0.888

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5093	2.3635	2.4246	3.7144	4.7394	1.0898	1.0943	1.0943	4.0388	4.0388	5.7134	4.8380	4.8380
C2	1.5093		1.3535	1.2145	2.3842	3.6570	2.1354	2.1464	2.1464	2.6457	2.6457	4.5028	3.9438	3.9438
O3	2.3635	1.3535		2.2618	1.4500	2.3946	3.2889	2.6360	2.6360	2.0764	2.0764	3.3500	2.6597	2.6597
O4	2.4246	1.2145	2.2618		2.6833	4.1673	2.5763	3.1275	3.1275	2.6363	2.6363	4.7973	4.5932	4.5932
C5	3.7144	2.3842	1.4500	2.6833		1.5169	4.5111	4.0125	4.0125	1.0944	1.0944	2.1484	2.1660	2.1660
C6	4.7394	3.6570	2.3946	4.1673	1.5169		5.6829	4.8416	4.8416	2.1789	2.1789	1.0951	1.0943	1.0943
H7	1.0898	2.1354	3.2889	2.5763	4.5111	5.6829		1.7886	1.7886	4.7020	4.7020	6.5992	5.8270	5.8270
H8	1.0943	2.1464	2.6360	3.1275	4.0125	4.8416	1.7886		1.7637	4.2298	4.5836	5.8557	5.0124	4.6897
H9	1.0943	2.1464	2.6360	3.1275	4.0125	4.8416	1.7886	1.7637		4.5836	4.2298	5.8557	4.6897	5.0124
H10	4.0388	2.6457	2.0764	2.6363	1.0944	2.1789	4.7020	4.2298	4.5836		1.7681	2.5180	3.0875	2.5286
H11	4.0388	2.6457	2.0764	2.6363	1.0944	2.1789	4.7020	4.5836	4.2298	1.7681		2.5180	2.5286	3.0875
H12	5.7134	4.5028	3.3500	4.7973	2.1484	1.0951	6.5992	5.8557	5.8557	2.5180	2.5180		1.7746	1.7746
H13	4.8380	3.9438	2.6597	4.5932	2.1660	1.0943	5.8270	5.0124	4.6897	3.0875	2.5286	1.7746		1.7752
H14	4.8380	3.9438	2.6597	4.5932	2.1660	1.0943	5.8270	4.6897	5.0124	2.5286	3.0875	1.7746	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.182	C1	C2	O4	125.437
C2	C1	H7	109.434	C2	C1	H8	110.037
C2	C1	H9	110.037	C2	O3	C5	116.483
O3	C2	O4	123.381	O3	C5	C6	107.610
O3	C5	H10	108.586	O3	C5	H11	108.586
C5	C6	H12	109.614	C5	C6	H13	111.060
C5	C6	H14	111.060	C6	C5	H10	112.098
C6	C5	H11	112.098	H7	C1	H8	109.960
H7	C1	H9	109.960	H8	C1	H9	107.390
H10	C5	H11	107.764	H12	C6	H13	108.304
H12	C6	H14	108.304	H13	C6	H14	108.412

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.523
2	C	0.513
3	O	-0.318
4	O	-0.470
5	C	0.054
6	C	-0.577
7	H	0.180
8	H	0.178
9	H	0.178
10	H	0.156
11	H	0.156
12	H	0.150
13	H	0.161
14	H	0.161

	x	y	z	Total
	0.358	2.123	0.000	2.153
CHELPG
AIM
ESP

	x	y	z
x	9.522	0.524	0.000
y	0.524	8.547	0.000
z	0.000	0.000	6.464

<r²>	203.411
(<r²>)^1/2	14.262

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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