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	hartrees
Energy at 0K	-307.628784
Energy at 298.15K
HF Energy	-307.628784
Nuclear repulsion energy	244.107125

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'	3219	3053	5.92	64.91	0.68	0.81
2	A'	3170	3006	21.46	73.92	0.71	0.83
3	A'	3100	2940	17.93	17.29	0.33	0.49
4	A'	3099	2939	0.35	179.25	0.02	0.04
5	A'	3088	2929	15.41	109.39	0.01	0.01
6	A'	1868	1772	240.79	3.18	0.35	0.52
7	A'	1551	1471	6.01	1.00	0.69	0.81
8	A'	1531	1452	2.32	23.07	0.75	0.86
9	A'	1503	1425	13.68	14.58	0.73	0.84
10	A'	1459	1384	6.53	5.45	0.74	0.85
11	A'	1433	1359	82.39	3.22	0.74	0.85
12	A'	1411	1338	10.70	3.26	0.62	0.77
13	A'	1315	1247	410.84	0.39	0.21	0.35
14	A'	1161	1101	21.39	6.31	0.16	0.28
15	A'	1111	1053	80.00	2.81	0.75	0.86
16	A'	1029	976	5.51	1.20	0.23	0.37
17	A'	973	923	3.97	2.03	0.21	0.34
18	A'	883	838	7.15	8.60	0.34	0.51
19	A'	650	616	7.00	7.38	0.33	0.50
20	A'	431	409	0.86	0.35	0.69	0.82
21	A'	373	353	10.21	2.53	0.32	0.48
22	A'	195	185	5.27	0.28	0.66	0.80
23	A"	3177	3013	33.91	23.48	0.75	0.86
24	A"	3172	3008	4.07	57.62	0.75	0.86
25	A"	3143	2981	8.58	84.09	0.75	0.86
26	A"	1520	1441	6.65	19.31	0.75	0.86
27	A"	1508	1430	9.36	16.22	0.75	0.86
28	A"	1315	1247	0.60	11.56	0.75	0.86
29	A"	1198	1136	4.90	1.36	0.75	0.86
30	A"	1080	1024	8.64	0.71	0.75	0.86
31	A"	819	777	0.99	0.19	0.75	0.86
32	A"	611	580	5.23	1.36	0.75	0.86
33	A"	270	256	1.03	0.01	0.75	0.86
34	A"	157	149	4.31	0.01	0.75	0.86
35	A"	65	62	0.04	0.35	0.75	0.86
36	A"	51	48	0.91	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.030	0.000
C2	-0.903	-0.517	0.000
O3	0.000	0.479	0.000
O4	-0.606	-1.688	0.000
C5	1.375	0.066	0.000
C6	2.224	1.315	0.000
H7	-3.016	-0.794	0.000
H8	-2.463	0.658	0.880
H9	-2.463	0.658	-0.880
H10	1.558	-0.555	0.881
H11	1.558	-0.555	-0.881
H12	3.284	1.045	0.000
H13	2.024	1.923	-0.886
H14	2.024	1.923	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5044	2.3480	2.4154	3.6796	4.7078	1.0888	1.0931	1.0931	4.0049	4.0049	5.6801	4.8074	4.8074
C2	1.5044		1.3446	1.2075	2.3516	3.6249	2.1309	2.1420	2.1420	2.6147	2.6147	4.4693	3.9132	3.9132
O3	2.3480	1.3446		2.2496	1.4352	2.3763	3.2738	2.6215	2.6215	2.0670	2.0670	3.3324	2.6401	2.6401
O4	2.4154	1.2075	2.2496		2.6459	4.1267	2.5701	3.1183	3.1183	2.5970	2.5970	4.7542	4.5547	4.5547
C5	3.6796	2.3516	1.4352	2.6459		1.5106	4.4744	3.9813	3.9813	1.0936	1.0936	2.1456	2.1578	2.1578
C6	4.7078	3.6249	2.3763	4.1267	1.5106		5.6491	4.8139	4.8139	2.1721	2.1721	1.0936	1.0930	1.0930
H7	1.0888	2.1309	3.2738	2.5701	4.4744	5.6491		1.7864	1.7864	4.6645	4.6645	6.5631	5.7946	5.7946
H8	1.0931	2.1420	2.6215	3.1183	3.9813	4.8139	1.7864		1.7610	4.1997	4.5543	5.8265	4.9855	4.6620
H9	1.0931	2.1420	2.6215	3.1183	3.9813	4.8139	1.7864	1.7610		4.5543	4.1997	5.8265	4.6620	4.9855
H10	4.0049	2.6147	2.0670	2.5970	1.0936	2.1721	4.6645	4.1997	4.5543		1.7625	2.5130	3.0794	2.5217
H11	4.0049	2.6147	2.0670	2.5970	1.0936	2.1721	4.6645	4.5543	4.1997	1.7625		2.5130	2.5217	3.0794
H12	5.6801	4.4693	3.3324	4.7542	2.1456	1.0936	6.5631	5.8265	5.8265	2.5130	2.5130		1.7728	1.7728
H13	4.8074	3.9132	2.6401	4.5547	2.1578	1.0930	5.7946	4.9855	4.6620	3.0794	2.5217	1.7728		1.7723
H14	4.8074	3.9132	2.6401	4.5547	2.1578	1.0930	5.7946	4.6620	4.9855	2.5217	3.0794	1.7728	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.881	C1	C2	O4	125.568
C2	C1	H7	109.475	C2	C1	H8	110.098
C2	C1	H9	110.098	C2	O3	C5	115.506
O3	C2	O4	123.551	O3	C5	C6	107.517
O3	C5	H10	108.895	O3	C5	H11	108.895
C5	C6	H12	109.917	C5	C6	H13	110.923
C5	C6	H14	110.923	C6	C5	H10	112.044
C6	C5	H11	112.044	H7	C1	H8	109.916
H7	C1	H9	109.916	H8	C1	H9	107.312
H10	C5	H11	107.379	H12	C6	H13	108.332
H12	C6	H14	108.332	H13	C6	H14	108.330

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

using model chemistry: mPW1PW91/6-31G*

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	-0.606
2	C	0.617
3	O	-0.459
4	O	-0.478
5	C	-0.089
6	C	-0.540
7	H	0.210
8	H	0.208
9	H	0.208
10	H	0.187
11	H	0.187
12	H	0.180
13	H	0.188
14	H	0.188

	x	y	z	Total
	0.291	1.953	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	8.378	0.457	0.000
y	0.457	7.249	0.000
z	0.000	0.000	5.584

<r²>	199.946
(<r²>)^1/2	14.140

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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