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	hartrees
Energy at 0K	-307.837658
Energy at 298.15K
HF Energy	-307.837658
Nuclear repulsion energy	243.311075

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'	3155	3155	7.93	59.69	0.66	0.79
2	A'	3103	3103	25.47	70.81	0.69	0.81
3	A'	3048	3048	18.25	19.05	0.21	0.35
4	A'	3047	3047	0.10	279.25	0.01	0.02
5	A'	3034	3034	18.47	177.01	0.01	0.01
6	A'	1774	1774	262.07	8.23	0.24	0.38
7	A'	1525	1525	5.58	0.80	0.75	0.85
8	A'	1507	1507	2.53	7.43	0.75	0.86
9	A'	1481	1481	15.57	6.14	0.60	0.75
10	A'	1426	1426	4.38	1.19	0.63	0.77
11	A'	1405	1405	31.25	0.26	0.54	0.70
12	A'	1390	1390	8.79	1.28	0.46	0.63
13	A'	1254	1254	392.54	1.50	0.54	0.70
14	A'	1134	1134	10.18	7.58	0.10	0.19
15	A'	1059	1059	136.23	2.02	0.74	0.85
16	A'	1009	1009	5.83	1.63	0.18	0.30
17	A'	939	939	9.27	2.03	0.15	0.26
18	A'	851	851	9.65	7.81	0.21	0.34
19	A'	629	629	5.15	8.34	0.20	0.34
20	A'	417	417	0.88	0.31	0.62	0.77
21	A'	359	359	8.80	3.54	0.21	0.35
22	A'	187	187	5.49	0.41	0.52	0.68
23	A"	3113	3113	40.23	14.60	0.75	0.86
24	A"	3108	3108	5.75	53.89	0.75	0.86
25	A"	3083	3083	3.13	85.18	0.75	0.86
26	A"	1497	1497	5.73	5.26	0.75	0.86
27	A"	1488	1488	7.27	4.34	0.75	0.86
28	A"	1292	1292	1.03	3.56	0.75	0.86
29	A"	1177	1177	3.30	0.53	0.75	0.86
30	A"	1063	1063	4.13	0.06	0.75	0.86
31	A"	802	802	0.62	0.22	0.75	0.86
32	A"	601	601	4.37	0.33	0.75	0.86
33	A"	258	258	0.98	0.01	0.75	0.86
34	A"	153	153	4.56	0.04	0.75	0.86
35	A"	62	62	0.38	0.19	0.75	0.86
36	A"	32	32	0.24	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.315	0.043	0.000
C2	-0.915	-0.512	0.000
O3	0.000	0.484	0.000
O4	-0.621	-1.685	0.000
C5	1.386	0.057	0.000
C6	2.246	1.301	0.000
H7	-3.028	-0.778	0.000
H8	-2.467	0.670	0.880
H9	-2.467	0.670	-0.880
H10	1.556	-0.563	0.882
H11	1.556	-0.563	-0.882
H12	3.300	1.015	0.000
H13	2.055	1.909	-0.886
H14	2.055	1.909	0.886

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5063	2.3572	2.4198	3.7013	4.7319	1.0868	1.0915	1.0915	4.0162	4.0162	5.6990	4.8339	4.8339
C2	1.5063		1.3523	1.2095	2.3698	3.6437	2.1303	2.1404	2.1404	2.6238	2.6238	4.4827	3.9322	3.9322
O3	2.3572	1.3523		2.2563	1.4503	2.3899	3.2808	2.6261	2.6261	2.0724	2.0724	3.3424	2.6526	2.6526
O4	2.4198	1.2095	2.2563		2.6570	4.1395	2.5728	3.1193	3.1193	2.6029	2.6029	4.7605	4.5672	4.5672
C5	3.7013	2.3698	1.4503	2.6570		1.5129	4.4924	3.9997	3.9997	1.0914	1.0914	2.1407	2.1595	2.1595
C6	4.7319	3.6437	2.3899	4.1395	1.5129		5.6693	4.8360	4.8360	2.1748	2.1748	1.0922	1.0913	1.0913
H7	1.0868	2.1303	3.2808	2.5728	4.4924	5.6693		1.7849	1.7849	4.6731	4.6731	6.5774	5.8173	5.8173
H8	1.0915	2.1404	2.6261	3.1193	3.9997	4.8360	1.7849		1.7598	4.2076	4.5618	5.8442	5.0100	4.6885
H9	1.0915	2.1404	2.6261	3.1193	3.9997	4.8360	1.7849	1.7598		4.5618	4.2076	5.8442	4.6885	5.0100
H10	4.0162	2.6238	2.0724	2.6029	1.0914	2.1748	4.6731	4.2076	4.5618		1.7649	2.5122	3.0799	2.5216
H11	4.0162	2.6238	2.0724	2.6029	1.0914	2.1748	4.6731	4.5618	4.2076	1.7649		2.5122	2.5216	3.0799
H12	5.6990	4.4827	3.3424	4.7605	2.1407	1.0922	6.5774	5.8442	5.8442	2.5122	2.5122		1.7706	1.7706
H13	4.8339	3.9322	2.6526	4.5672	2.1595	1.0913	5.8173	5.0100	4.6885	3.0799	2.5216	1.7706		1.7718
H14	4.8339	3.9322	2.6526	4.5672	2.1595	1.0913	5.8173	4.6885	5.0100	2.5216	3.0799	1.7706	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.981	C1	C2	O4	125.650
C2	C1	H7	109.413	C2	C1	H8	109.933
C2	C1	H9	109.933	C2	O3	C5	115.418
O3	C2	O4	123.369	O3	C5	C6	107.498
O3	C5	H10	108.418	O3	C5	H11	108.418
C5	C6	H12	109.457	C5	C6	H13	111.010
C5	C6	H14	111.010	C6	C5	H10	112.236
C6	C5	H11	112.236	H7	C1	H8	110.048
H7	C1	H9	110.048	H8	C1	H9	107.444
H10	C5	H11	107.911	H12	C6	H13	108.369
H12	C6	H14	108.369	H13	C6	H14	108.547

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.176
2	C	1.008
3	O	-0.097
4	O	-1.558
5	C	-0.236
6	C	-0.108
7	H	0.203
8	H	-0.027
9	H	-0.027
10	H	0.189
11	H	0.189
12	H	0.097
13	H	0.095
14	H	0.095

	x	y	z	Total
	0.335	2.020	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	10.594	0.613	0.000
y	0.613	9.003	0.000
z	0.000	0.000	7.019

<r²>	201.800
(<r²>)^1/2	14.206

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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