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	hartrees
Energy at 0K	-307.375261
Energy at 298.15K
HF Energy	-307.375261
Nuclear repulsion energy	241.501392

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'	3115	3096	5.11	60.29	0.68	0.81
2	A'	3065	3047	18.79	78.19	0.68	0.81
3	A'	2992	2973	6.02	134.67	0.01	0.01
4	A'	2989	2971	14.19	171.98	0.02	0.05
5	A'	2982	2964	16.96	204.55	0.00	0.01
6	A'	1730	1720	244.56	8.90	0.20	0.33
7	A'	1441	1432	6.39	1.09	0.74	0.85
8	A'	1420	1412	2.73	7.04	0.75	0.86
9	A'	1393	1384	14.28	6.34	0.55	0.71
10	A'	1357	1348	5.07	2.78	0.65	0.79
11	A'	1327	1319	52.87	0.41	0.57	0.73
12	A'	1310	1302	17.00	1.57	0.40	0.57
13	A'	1209	1202	341.11	1.76	0.55	0.71
14	A'	1097	1090	3.81	7.05	0.10	0.18
15	A'	1034	1027	111.48	2.28	0.68	0.81
16	A'	967	961	14.67	0.92	0.11	0.19
17	A'	924	919	11.32	2.67	0.08	0.15
18	A'	825	820	7.40	6.59	0.22	0.36
19	A'	619	615	4.25	8.42	0.20	0.34
20	A'	415	412	0.88	0.41	0.60	0.75
21	A'	356	353	8.08	4.08	0.21	0.35
22	A'	188	186	5.47	0.45	0.53	0.69
23	A"	3071	3052	30.18	25.54	0.75	0.86
24	A"	3066	3047	3.81	57.78	0.75	0.86
25	A"	3033	3015	7.57	80.12	0.75	0.86
26	A"	1410	1402	6.69	5.36	0.75	0.86
27	A"	1400	1391	8.28	4.45	0.75	0.86
28	A"	1233	1226	0.84	3.89	0.75	0.86
29	A"	1123	1116	2.92	0.57	0.75	0.86
30	A"	1005	999	4.52	0.12	0.75	0.86
31	A"	777	772	1.12	0.30	0.75	0.86
32	A"	582	579	2.92	0.34	0.75	0.86
33	A"	252	250	0.91	0.02	0.75	0.86
34	A"	152	151	4.30	0.05	0.75	0.86
35	A"	57	57	0.47	0.22	0.75	0.86
36	A"	14i	14i	0.26	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.039	0.000
C2	-0.921	-0.516	0.000
O3	0.000	0.492	0.000
O4	-0.623	-1.702	0.000
C5	1.392	0.063	0.000
C6	2.256	1.311	0.000
H7	-3.045	-0.794	0.000
H8	-2.483	0.675	0.890
H9	-2.483	0.675	-0.890
H10	1.565	-0.567	0.893
H11	1.565	-0.567	-0.893
H12	3.323	1.019	0.000
H13	2.066	1.927	-0.897
H14	2.066	1.927	0.897

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5104	2.3696	2.4354	3.7179	4.7549	1.1005	1.1054	1.1054	4.0376	4.0376	5.7329	4.8639	4.8639
C2	1.5104		1.3657	1.2230	2.3844	3.6645	2.1425	2.1569	2.1569	2.6419	2.6419	4.5127	3.9617	3.9617
O3	2.3696	1.3657		2.2810	1.4568	2.3997	3.3059	2.6443	2.6443	2.0902	2.0902	3.3641	2.6704	2.6704
O4	2.4354	1.2230	2.2810		2.6785	4.1666	2.5874	3.1473	3.1473	2.6212	2.6212	4.7926	4.6048	4.6048
C5	3.7179	2.3844	1.4568	2.6785		1.5173	4.5194	4.0231	4.0231	1.1064	1.1064	2.1543	2.1758	2.1758
C6	4.7549	3.6645	2.3997	4.1666	1.5173		5.7037	4.8638	4.8638	2.1908	2.1908	1.1057	1.1052	1.1052
H7	1.1005	2.1425	3.3059	2.5874	4.5194	5.7037		1.8072	1.8072	4.7015	4.7015	6.6211	5.8595	5.8595
H8	1.1054	2.1569	2.6443	3.1473	4.0231	4.8638	1.8072		1.7801	4.2346	4.5946	5.8839	5.0455	4.7184
H9	1.1054	2.1569	2.6443	3.1473	4.0231	4.8638	1.8072	1.7801		4.5946	4.2346	5.8839	4.7184	5.0455
H10	4.0376	2.6419	2.0902	2.6212	1.1064	2.1908	4.7015	4.2346	4.5946		1.7856	2.5303	3.1107	2.5442
H11	4.0376	2.6419	2.0902	2.6212	1.1064	2.1908	4.7015	4.5946	4.2346	1.7856		2.5303	2.5442	3.1107
H12	5.7329	4.5127	3.3641	4.7926	2.1543	1.1057	6.6211	5.8839	5.8839	2.5303	2.5303		1.7914	1.7914
H13	4.8639	3.9617	2.6704	4.6048	2.1758	1.1052	5.8595	5.0455	4.7184	3.1107	2.5442	1.7914		1.7942
H14	4.8639	3.9617	2.6704	4.6048	2.1758	1.1052	5.8595	4.7184	5.0455	2.5442	3.1107	1.7914	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.855	C1	C2	O4	125.669
C2	C1	H7	109.285	C2	C1	H8	110.120
C2	C1	H9	110.120	C2	O3	C5	115.262
O3	C2	O4	123.477	O3	C5	C6	107.566
O3	C5	H10	108.497	O3	C5	H11	108.497
C5	C6	H12	109.433	C5	C6	H13	111.155
C5	C6	H14	111.155	C6	C5	H10	112.286
C6	C5	H11	112.286	H7	C1	H8	110.021
H7	C1	H9	110.021	H8	C1	H9	107.254
H10	C5	H11	107.593	H12	C6	H13	108.239
H12	C6	H14	108.239	H13	C6	H14	108.527

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.465
2	C	0.481
3	O	-0.507
4	O	-0.501
5	C	1.093
6	C	0.567
7	H	-0.161
8	H	-0.110
9	H	-0.110
10	H	-0.352
11	H	-0.352
12	H	-0.165
13	H	-0.174
14	H	-0.174

	x	y	z	Total
	0.325	2.032	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	11.239	0.666	0.000
y	0.666	9.478	0.000
z	0.000	0.000	7.324

<r²>	204.433
(<r²>)^1/2	14.298

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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