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	hartrees
Energy at 0K	-307.445294
Energy at 298.15K
HF Energy	-307.445294
Nuclear repulsion energy	242.029522

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'	3106	3071	5.15	64.44	0.68	0.81
2	A'	3056	3021	19.43	79.37	0.70	0.82
3	A'	2993	2959	2.50	149.45	0.01	0.01
4	A'	2982	2948	17.96	32.49	0.12	0.22
5	A'	2981	2947	13.51	249.13	0.01	0.02
6	A'	1742	1723	242.59	4.52	0.21	0.35
7	A'	1468	1451	7.17	1.34	0.72	0.84
8	A'	1449	1433	3.30	14.73	0.75	0.86
9	A'	1424	1408	14.57	9.15	0.65	0.78
10	A'	1378	1362	6.99	4.46	0.70	0.83
11	A'	1352	1337	35.27	0.47	0.56	0.72
12	A'	1339	1324	21.12	3.98	0.70	0.82
13	A'	1212	1198	368.71	0.52	0.15	0.25
14	A'	1105	1092	6.28	6.68	0.13	0.22
15	A'	1031	1019	123.26	2.71	0.69	0.82
16	A'	979	968	13.08	1.08	0.18	0.31
17	A'	923	912	11.83	2.34	0.10	0.18
18	A'	830	820	8.81	7.71	0.31	0.47
19	A'	623	616	3.30	8.65	0.32	0.48
20	A'	421	416	0.78	0.49	0.62	0.76
21	A'	358	354	8.12	3.74	0.30	0.46
22	A'	188	186	5.17	0.37	0.61	0.76
23	A"	3062	3028	29.13	29.76	0.75	0.86
24	A"	3059	3025	3.62	56.82	0.75	0.86
25	A"	3020	2985	9.05	80.45	0.75	0.86
26	A"	1438	1422	7.72	11.10	0.75	0.86
27	A"	1428	1412	10.66	9.04	0.75	0.86
28	A"	1252	1238	0.60	9.67	0.75	0.86
29	A"	1137	1124	3.66	1.11	0.75	0.86
30	A"	1024	1012	5.22	0.15	0.75	0.86
31	A"	788	779	1.15	0.19	0.75	0.86
32	A"	585	578	3.22	1.47	0.75	0.86
33	A"	260	258	1.01	0.07	0.75	0.86
34	A"	152	151	4.70	0.03	0.75	0.86
35	A"	57	57	0.40	0.38	0.75	0.86
36	A"	28i	28i	0.51	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	0.037	0.000
C2	-0.918	-0.521	0.000
O3	0.000	0.486	0.000
O4	-0.624	-1.702	0.000
C5	1.393	0.067	0.000
C6	2.248	1.317	0.000
H7	-3.040	-0.788	0.000
H8	-2.478	0.670	0.885
H9	-2.478	0.670	-0.885
H10	1.575	-0.559	0.887
H11	1.575	-0.559	-0.887
H12	3.312	1.037	0.000
H13	2.055	1.929	-0.892
H14	2.055	1.929	0.892

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5096	2.3638	2.4294	3.7143	4.7449	1.0946	1.0992	1.0992	4.0395	4.0395	5.7208	4.8497	4.8497
C2	1.5096		1.3629	1.2164	2.3852	3.6613	2.1385	2.1525	2.1525	2.6465	2.6465	4.5080	3.9546	3.9546
O3	2.3638	1.3629		2.2746	1.4550	2.3969	3.2962	2.6373	2.6373	2.0877	2.0877	3.3575	2.6646	2.6646
O4	2.4294	1.2164	2.2746		2.6825	4.1664	2.5831	3.1373	3.1373	2.6319	2.6319	4.7948	4.5992	4.5992
C5	3.7143	2.3852	1.4550	2.6825		1.5143	4.5151	4.0163	4.0163	1.1008	1.1008	2.1499	2.1683	2.1683
C6	4.7449	3.6613	2.3969	4.1664	1.5143		5.6918	4.8513	4.8513	2.1814	2.1814	1.0998	1.0990	1.0990
H7	1.0946	2.1385	3.2962	2.5831	4.5151	5.6918		1.7958	1.7958	4.7049	4.7049	6.6090	5.8425	5.8425
H8	1.0992	2.1525	2.6373	3.1373	4.0163	4.8513	1.7958		1.7700	4.2344	4.5904	5.8682	5.0282	4.7039
H9	1.0992	2.1525	2.6373	3.1373	4.0163	4.8513	1.7958	1.7700		4.5904	4.2344	5.8682	4.7039	5.0282
H10	4.0395	2.6465	2.0877	2.6319	1.1008	2.1814	4.7049	4.2344	4.5904		1.7749	2.5203	3.0961	2.5340
H11	4.0395	2.6465	2.0877	2.6319	1.1008	2.1814	4.7049	4.5904	4.2344	1.7749		2.5203	2.5340	3.0961
H12	5.7208	4.5080	3.3575	4.7948	2.1499	1.0998	6.6090	5.8682	5.8682	2.5203	2.5203		1.7810	1.7810
H13	4.8497	3.9546	2.6646	4.5992	2.1683	1.0990	5.8425	5.0282	4.7039	3.0961	2.5340	1.7810		1.7830
H14	4.8497	3.9546	2.6646	4.5992	2.1683	1.0990	5.8425	4.7039	5.0282	2.5340	3.0961	1.7810	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.650	C1	C2	O4	125.713
C2	C1	H7	109.374	C2	C1	H8	110.205
C2	C1	H9	110.205	C2	O3	C5	115.617
O3	C2	O4	123.637	O3	C5	C6	107.630
O3	C5	H10	108.749	O3	C5	H11	108.749
C5	C6	H12	109.637	C5	C6	H13	111.144
C5	C6	H14	111.144	C6	C5	H10	112.089
C6	C5	H11	112.089	H7	C1	H8	109.892
H7	C1	H9	109.892	H8	C1	H9	107.249
H10	C5	H11	107.451	H12	C6	H13	108.194
H12	C6	H14	108.194	H13	C6	H14	108.431

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.389
2	C	0.184
3	O	-0.150
4	O	-0.274
5	C	-0.125
6	C	-0.330
7	H	0.152
8	H	0.143
9	H	0.143
10	H	0.135
11	H	0.135
12	H	0.122
13	H	0.127
14	H	0.127

	x	y	z	Total
	0.354	1.974	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	10.117	0.580	0.000
y	0.580	8.686	0.000
z	0.000	0.000	6.722

<r²>	203.808
(<r²>)^1/2	14.276

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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