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	hartrees
Energy at 0K	-307.649755
Energy at 298.15K
HF Energy	-307.649755
Nuclear repulsion energy	244.953023

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	3072	6.79	64.91	0.69	0.82
2	A'	3149	3023	23.89	76.85	0.70	0.83
3	A'	3082	2959	3.22	110.14	0.00	0.00
4	A'	3078	2955	15.54	122.14	0.06	0.12
5	A'	3068	2946	16.53	131.94	0.01	0.01
6	A'	1853	1779	262.46	3.14	0.38	0.55
7	A'	1525	1464	6.28	1.83	0.75	0.86
8	A'	1501	1441	3.05	15.24	0.75	0.86
9	A'	1471	1412	14.33	9.93	0.69	0.82
10	A'	1436	1379	8.35	2.94	0.70	0.82
11	A'	1404	1348	85.03	1.42	0.75	0.86
12	A'	1386	1330	30.30	1.92	0.74	0.85
13	A'	1292	1240	403.62	0.47	0.36	0.53
14	A'	1147	1101	16.19	6.45	0.15	0.26
15	A'	1099	1055	95.85	2.55	0.75	0.86
16	A'	1014	973	9.12	1.22	0.22	0.36
17	A'	969	931	5.25	2.16	0.15	0.26
18	A'	876	841	8.25	6.87	0.34	0.50
19	A'	649	623	7.27	7.55	0.33	0.50
20	A'	426	409	0.80	0.26	0.63	0.77
21	A'	373	358	10.41	2.72	0.31	0.47
22	A'	196	189	4.78	0.36	0.69	0.81
23	A"	3154	3029	40.28	36.05	0.75	0.86
24	A"	3154	3028	1.33	46.08	0.75	0.86
25	A"	3117	2993	8.62	88.02	0.75	0.86
26	A"	1486	1426	7.75	11.16	0.75	0.86
27	A"	1475	1416	9.90	9.95	0.75	0.86
28	A"	1305	1253	1.43	7.87	0.75	0.86
29	A"	1181	1134	4.46	0.59	0.75	0.86
30	A"	1063	1021	6.95	0.12	0.75	0.86
31	A"	811	779	0.93	0.17	0.75	0.86
32	A"	609	585	4.87	1.00	0.75	0.86
33	A"	266	256	1.11	0.03	0.75	0.86
34	A"	156	150	4.50	0.03	0.75	0.86
35	A"	70	67	0.25	0.22	0.75	0.86
36	A"	39	37	0.69	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	0.036	0.000
C2	-0.905	-0.511	0.000
O3	0.000	0.480	0.000
O4	-0.608	-1.674	0.000
C5	1.372	0.059	0.000
C6	2.225	1.299	0.000
H7	-3.010	-0.784	0.000
H8	-2.451	0.663	0.878
H9	-2.451	0.663	-0.878
H10	1.548	-0.563	0.879
H11	1.548	-0.563	-0.879
H12	3.280	1.025	0.000
H13	2.027	1.905	-0.883
H14	2.027	1.905	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4985	2.3424	2.4056	3.6717	4.6978	1.0851	1.0895	1.0895	3.9920	3.9920	5.6671	4.7957	4.7957
C2	1.4985		1.3416	1.2002	2.3468	3.6155	2.1228	2.1309	2.1309	2.6059	2.6059	4.4582	3.9008	3.9008
O3	2.3424	1.3416		2.2375	1.4345	2.3710	3.2647	2.6103	2.6103	2.0625	2.0625	3.3252	2.6311	2.6311
O4	2.4056	1.2002	2.2375		2.6309	4.1065	2.5615	3.1033	3.1033	2.5796	2.5796	4.7332	4.5315	4.5315
C5	3.6717	2.3468	1.4345	2.6309		1.5052	4.4621	3.9687	3.9687	1.0907	1.0907	2.1393	2.1491	2.1491
C6	4.6978	3.6155	2.3710	4.1065	1.5052		5.6343	4.8001	4.8001	2.1672	2.1672	1.0902	1.0895	1.0895
H7	1.0851	2.1228	3.2647	2.5615	4.4621	5.6343		1.7828	1.7828	4.6471	4.6471	6.5454	5.7783	5.7783
H8	1.0895	2.1309	2.6103	3.1033	3.9687	4.8001	1.7828		1.7560	4.1828	4.5367	5.8096	4.9702	4.6476
H9	1.0895	2.1309	2.6103	3.1033	3.9687	4.8001	1.7828	1.7560		4.5367	4.1828	5.8096	4.6476	4.9702
H10	3.9920	2.6059	2.0625	2.5796	1.0907	2.1672	4.6471	4.1828	4.5367		1.7574	2.5090	3.0701	2.5140
H11	3.9920	2.6059	2.0625	2.5796	1.0907	2.1672	4.6471	4.5367	4.1828	1.7574		2.5090	2.5140	3.0701
H12	5.6671	4.4582	3.3252	4.7332	2.1393	1.0902	6.5454	5.8096	5.8096	2.5090	2.5090		1.7675	1.7675
H13	4.7957	3.9008	2.6311	4.5315	2.1491	1.0895	5.7783	4.9702	4.6476	3.0701	2.5140	1.7675		1.7670
H14	4.7957	3.9008	2.6311	4.5315	2.1491	1.0895	5.7783	4.6476	4.9702	2.5140	3.0701	1.7675	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.005	C1	C2	O4	125.738
C2	C1	H7	109.464	C2	C1	H8	109.841
C2	C1	H9	109.841	C2	O3	C5	115.377
O3	C2	O4	123.257	O3	C5	C6	107.490
O3	C5	H10	108.754	O3	C5	H11	108.754
C5	C6	H12	109.997	C5	C6	H13	110.826
C5	C6	H14	110.826	C6	C5	H10	112.210
C6	C5	H11	112.210	H7	C1	H8	110.139
H7	C1	H9	110.139	H8	C1	H9	107.393
H10	C5	H11	107.337	H12	C6	H13	108.372
H12	C6	H14	108.372	H13	C6	H14	108.371

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

using model chemistry: B1B95/6-311G**

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	-0.341
2	C	0.324
3	O	-0.325
4	O	-0.353
5	C	-0.072
6	C	-0.352
7	H	0.152
8	H	0.149
9	H	0.149
10	H	0.141
11	H	0.141
12	H	0.125
13	H	0.131
14	H	0.131

	x	y	z	Total
	0.259	1.891	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	9.000	0.478	0.000
y	0.478	7.710	0.000
z	0.000	0.000	6.002

<r²>	199.039
(<r²>)^1/2	14.108

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

using model chemistry: B1B95/6-311G**

States and conformations

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