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	hartrees
Energy at 0K	-307.750675
Energy at 298.15K
HF Energy	-307.750675
Nuclear repulsion energy	244.608322

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'	3185	3185	5.67	53.50	0.68	0.81
2	A'	3137	3137	20.43	64.46	0.69	0.81
3	A'	3072	3072	3.35	143.41	0.00	0.00
4	A'	3068	3068	15.05	138.09	0.03	0.07
5	A'	3058	3058	15.74	166.89	0.00	0.01
6	A'	1831	1831	294.87	8.26	0.22	0.35
7	A'	1526	1526	7.54	1.34	0.75	0.86
8	A'	1504	1504	3.28	6.26	0.75	0.86
9	A'	1475	1475	14.84	5.28	0.62	0.76
10	A'	1442	1442	5.96	0.86	0.74	0.85
11	A'	1415	1415	71.90	0.16	0.72	0.84
12	A'	1399	1399	21.01	0.75	0.31	0.48
13	A'	1301	1301	418.78	1.02	0.61	0.76
14	A'	1150	1150	16.61	7.50	0.11	0.20
15	A'	1102	1102	90.34	1.61	0.67	0.80
16	A'	1023	1023	6.66	1.56	0.17	0.29
17	A'	966	966	4.35	2.18	0.18	0.30
18	A'	880	880	8.24	6.08	0.19	0.32
19	A'	650	650	6.30	7.28	0.20	0.33
20	A'	438	438	0.96	0.25	0.66	0.80
21	A'	377	377	9.14	3.10	0.21	0.34
22	A'	197	197	5.63	0.36	0.53	0.70
23	A"	3144	3144	5.94	51.95	0.75	0.86
24	A"	3142	3142	30.03	16.26	0.75	0.86
25	A"	3109	3109	5.70	73.77	0.75	0.86
26	A"	1493	1493	7.32	4.79	0.75	0.86
27	A"	1483	1483	8.72	3.90	0.75	0.86
28	A"	1313	1313	1.27	3.55	0.75	0.86
29	A"	1188	1188	3.77	0.24	0.75	0.86
30	A"	1076	1076	6.39	0.06	0.75	0.86
31	A"	821	821	0.81	0.18	0.75	0.86
32	A"	619	619	4.95	0.33	0.75	0.86
33	A"	266	266	0.92	0.01	0.75	0.86
34	A"	153	153	4.63	0.03	0.75	0.86
35	A"	71	71	0.40	0.18	0.75	0.86
36	A"	39	39	0.32	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.020	0.000
C2	-0.901	-0.523	0.000
O3	0.000	0.468	0.000
O4	-0.607	-1.686	0.000
C5	1.378	0.075	0.000
C6	2.216	1.330	0.000
H7	-3.010	-0.802	0.000
H8	-2.457	0.645	0.878
H9	-2.457	0.645	-0.878
H10	1.569	-0.540	0.879
H11	1.569	-0.540	-0.879
H12	3.272	1.064	0.000
H13	2.014	1.933	-0.884
H14	2.014	1.933	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5024	2.3455	2.4052	3.6805	4.7040	1.0847	1.0889	1.0889	4.0096	4.0096	5.6715	4.8028	4.8028
C2	1.5024		1.3391	1.2004	2.3561	3.6257	2.1270	2.1340	2.1340	2.6226	2.6226	4.4649	3.9123	3.9123
O3	2.3455	1.3391		2.2380	1.4328	2.3774	3.2668	2.6149	2.6149	2.0621	2.0621	3.3261	2.6423	2.6423
O4	2.4052	1.2004	2.2380		2.6535	4.1308	2.5603	3.1028	3.1028	2.6124	2.6124	4.7552	4.5548	4.5548
C5	3.6805	2.3561	1.4328	2.6535		1.5088	4.4744	3.9749	3.9749	1.0900	1.0900	2.1371	2.1534	2.1534
C6	4.7040	3.6257	2.3774	4.1308	1.5088		5.6437	4.8033	4.8033	2.1648	2.1648	1.0894	1.0890	1.0890
H7	1.0847	2.1270	3.2668	2.5603	4.4744	5.6437		1.7809	1.7809	4.6703	4.6703	6.5534	5.7876	5.7876
H8	1.0889	2.1340	2.6149	3.1028	3.9749	4.8033	1.7809		1.7562	4.1969	4.5501	5.8110	4.9746	4.6521
H9	1.0889	2.1340	2.6149	3.1028	3.9749	4.8033	1.7809	1.7562		4.5501	4.1969	5.8110	4.6521	4.9746
H10	4.0096	2.6226	2.0621	2.6124	1.0900	2.1648	4.6703	4.1969	4.5501		1.7590	2.4991	3.0693	2.5123
H11	4.0096	2.6226	2.0621	2.6124	1.0900	2.1648	4.6703	4.5501	4.1969	1.7590		2.4991	2.5123	3.0693
H12	5.6715	4.4649	3.3261	4.7552	2.1371	1.0894	6.5534	5.8110	5.8110	2.4991	2.4991		1.7665	1.7665
H13	4.8028	3.9123	2.6423	4.5548	2.1534	1.0890	5.7876	4.9746	4.6521	3.0693	2.5123	1.7665		1.7676
H14	4.8028	3.9123	2.6423	4.5548	2.1534	1.0890	5.7876	4.6521	4.9746	2.5123	3.0693	1.7665	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.138	C1	C2	O4	125.354
C2	C1	H7	109.549	C2	C1	H8	109.849
C2	C1	H9	109.849	C2	O3	C5	116.381
O3	C2	O4	123.508	O3	C5	C6	107.813
O3	C5	H10	108.890	O3	C5	H11	108.890
C5	C6	H12	109.618	C5	C6	H13	110.950
C5	C6	H14	110.950	C6	C5	H10	111.803
C6	C5	H11	111.803	H7	C1	H8	110.040
H7	C1	H9	110.040	H8	C1	H9	107.489
H10	C5	H11	107.578	H12	C6	H13	108.368
H12	C6	H14	108.368	H13	C6	H14	108.508

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.082
2	C	0.792
3	O	-0.882
4	O	-0.648
5	C	0.320
6	C	0.054
7	H	0.032
8	H	0.072
9	H	0.072
10	H	0.017
11	H	0.017
12	H	0.006
13	H	0.033
14	H	0.033

	x	y	z	Total
	0.291	2.086	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	10.058	0.566	0.000
y	0.566	8.795	0.000
z	0.000	0.000	6.934

<r²>	200.074
(<r²>)^1/2	14.145

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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