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	hartrees
Energy at 0K	-307.739461
Energy at 298.15K
HF Energy	-307.739461
Nuclear repulsion energy	244.806979

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'	3188	3188	5.19	54.50	0.67	0.80
2	A'	3136	3136	19.70	65.91	0.69	0.81
3	A'	3073	3073	2.97	135.16	0.00	0.01
4	A'	3069	3069	13.71	129.47	0.04	0.07
5	A'	3059	3059	15.20	157.86	0.00	0.01
6	A'	1831	1831	284.15	7.38	0.24	0.39
7	A'	1522	1522	7.95	1.05	0.75	0.86
8	A'	1500	1500	3.00	6.63	0.75	0.86
9	A'	1471	1471	15.39	5.48	0.62	0.76
10	A'	1432	1432	7.63	1.09	0.75	0.86
11	A'	1407	1407	68.08	0.16	0.72	0.83
12	A'	1389	1389	19.10	0.89	0.40	0.57
13	A'	1291	1291	406.22	1.05	0.62	0.77
14	A'	1146	1146	13.90	7.44	0.11	0.20
15	A'	1097	1097	96.26	1.75	0.73	0.85
16	A'	1016	1016	7.30	1.30	0.16	0.27
17	A'	967	967	5.00	2.21	0.14	0.24
18	A'	874	874	7.32	6.20	0.21	0.34
19	A'	648	648	6.21	7.19	0.21	0.35
20	A'	432	432	0.96	0.25	0.67	0.80
21	A'	372	372	9.19	3.01	0.21	0.35
22	A'	194	194	5.77	0.39	0.56	0.72
23	A"	3142	3142	32.68	23.31	0.75	0.86
24	A"	3142	3142	1.82	45.32	0.75	0.86
25	A"	3107	3107	5.10	74.75	0.75	0.86
26	A"	1487	1487	7.48	4.97	0.75	0.86
27	A"	1478	1478	8.83	4.02	0.75	0.86
28	A"	1302	1302	1.19	3.63	0.75	0.86
29	A"	1182	1182	3.68	0.31	0.75	0.86
30	A"	1067	1067	6.56	0.05	0.75	0.86
31	A"	810	810	0.99	0.21	0.75	0.86
32	A"	616	616	4.71	0.33	0.75	0.86
33	A"	263	263	0.96	0.01	0.75	0.86
34	A"	155	155	4.63	0.03	0.75	0.86
35	A"	66	66	0.34	0.20	0.75	0.86
36	A"	44	44	0.36	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.029	0.000
C2	-0.904	-0.515	0.000
O3	0.000	0.473	0.000
O4	-0.611	-1.679	0.000
C5	1.374	0.068	0.000
C6	2.224	1.311	0.000
H7	-3.010	-0.791	0.000
H8	-2.456	0.656	0.877
H9	-2.456	0.656	-0.877
H10	1.557	-0.552	0.879
H11	1.557	-0.552	-0.879
H12	3.278	1.036	0.000
H13	2.030	1.918	-0.883
H14	2.030	1.918	0.883

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4992	2.3432	2.4030	3.6752	4.7025	1.0847	1.0893	1.0893	3.9988	3.9988	5.6691	4.8064	4.8064
C2	1.4992		1.3390	1.2006	2.3512	3.6214	2.1247	2.1331	2.1331	2.6130	2.6130	4.4602	3.9122	3.9122
O3	2.3432	1.3390		2.2373	1.4327	2.3763	3.2652	2.6144	2.6144	2.0606	2.0606	3.3261	2.6436	2.6436
O4	2.4030	1.2006	2.2373		2.6442	4.1203	2.5586	3.1028	3.1028	2.5966	2.5966	4.7431	4.5492	4.5492
C5	3.6752	2.3512	1.4327	2.6442		1.5060	4.4679	3.9731	3.9731	1.0905	1.0905	2.1361	2.1530	2.1530
C6	4.7025	3.6214	2.3763	4.1203	1.5060		5.6405	4.8059	4.8059	2.1650	2.1650	1.0899	1.0893	1.0893
H7	1.0847	2.1247	3.2652	2.5586	4.4679	5.6405		1.7809	1.7809	4.6572	4.6572	6.5487	5.7900	5.7900
H8	1.0893	2.1331	2.6144	3.1028	3.9731	4.8059	1.7809		1.7546	4.1906	4.5436	5.8132	4.9813	4.6598
H9	1.0893	2.1331	2.6144	3.1028	3.9731	4.8059	1.7809	1.7546		4.5436	4.1906	5.8132	4.6598	4.9813
H10	3.9988	2.6130	2.0606	2.5966	1.0905	2.1650	4.6572	4.1906	4.5436		1.7575	2.5012	3.0708	2.5149
H11	3.9988	2.6130	2.0606	2.5966	1.0905	2.1650	4.6572	4.5436	4.1906	1.7575		2.5012	2.5149	3.0708
H12	5.6691	4.4602	3.3261	4.7431	2.1361	1.0899	6.5487	5.8132	5.8132	2.5012	2.5012		1.7657	1.7657
H13	4.8064	3.9122	2.6436	4.5492	2.1530	1.0893	5.7900	4.9813	4.6598	3.0708	2.5149	1.7657		1.7668
H14	4.8064	3.9122	2.6436	4.5492	2.1530	1.0893	5.7900	4.6598	4.9813	2.5149	3.0708	1.7657	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.174	C1	C2	O4	125.395
C2	C1	H7	109.583	C2	C1	H8	109.971
C2	C1	H9	109.971	C2	O3	C5	116.011
O3	C2	O4	123.431	O3	C5	C6	107.893
O3	C5	H10	108.746	O3	C5	H11	108.746
C5	C6	H12	109.711	C5	C6	H13	111.090
C5	C6	H14	111.090	C6	C5	H10	111.994
C6	C5	H11	111.994	H7	C1	H8	110.001
H7	C1	H9	110.001	H8	C1	H9	107.286
H10	C5	H11	107.388	H12	C6	H13	108.239
H12	C6	H14	108.239	H13	C6	H14	108.379

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.288
2	C	0.756
3	O	-0.564
4	O	-0.746
5	C	0.191
6	C	-0.382
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.130
11	H	0.130
12	H	0.120
13	H	0.124
14	H	0.124

	x	y	z	Total
	0.292	2.074	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	10.083	0.580	0.000
y	0.580	8.687	0.000
z	0.000	0.000	6.776

<r²>	199.726
(<r²>)^1/2	14.132

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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