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	hartrees
Energy at 0K	-307.663683
Energy at 298.15K
HF Energy	-307.663683
Nuclear repulsion energy	243.976289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3059	9.50
2	A'	3126	3010	29.21
3	A'	3066	2952	20.88
4	A'	3064	2949	0.97
5	A'	3051	2937	19.71
6	A'	1833	1765	258.32
7	A'	1532	1475	7.59
8	A'	1511	1454	3.14
9	A'	1484	1429	16.33
10	A'	1439	1385	6.37
11	A'	1410	1358	64.54
12	A'	1394	1342	23.54
13	A'	1279	1232	412.39
14	A'	1147	1104	16.61
15	A'	1088	1047	105.61
16	A'	1017	979	8.54
17	A'	960	924	6.14
18	A'	872	839	8.61
19	A'	645	621	6.12
20	A'	429	413	0.79
21	A'	370	356	9.66
22	A'	194	187	5.07
23	A"	3135	3018	47.19
24	A"	3130	3013	6.80
25	A"	3103	2987	6.14
26	A"	1499	1443	8.81
27	A"	1487	1432	10.90
28	A"	1311	1262	0.88
29	A"	1185	1141	4.37
30	A"	1068	1028	7.30
31	A"	812	782	0.89
32	A"	610	587	4.71
33	A"	267	257	1.08
34	A"	154	149	4.40
35	A"	64	62	0.27
36	A"	46	45	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.027	0.000
C2	-0.905	-0.523	0.000
O3	0.000	0.475	0.000
O4	-0.609	-1.689	0.000
C5	1.380	0.070	0.000
C6	2.223	1.322	0.000
H7	-3.020	-0.794	0.000
H8	-2.464	0.656	0.879
H9	-2.464	0.656	-0.879
H10	1.566	-0.551	0.881
H11	1.566	-0.551	-0.881
H12	3.285	1.059	0.000
H13	2.022	1.930	-0.885
H14	2.022	1.930	0.885

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5039	2.3484	2.4124	3.6857	4.7103	1.0882	1.0928	1.0928	4.0115	4.0115	5.6848	4.8099	4.8099
C2	1.5039		1.3471	1.2035	2.3609	3.6319	2.1319	2.1427	2.1427	2.6232	2.6232	4.4788	3.9204	3.9204
O3	2.3484	1.3471		2.2484	1.4385	2.3793	3.2756	2.6222	2.6222	2.0688	2.0688	3.3365	2.6441	2.6441
O4	2.4124	1.2035	2.2484		2.6556	4.1342	2.5712	3.1162	3.1162	2.6079	2.6079	4.7665	4.5617	4.5617
C5	3.6857	2.3609	1.4385	2.6556		1.5097	4.4840	3.9866	3.9866	1.0935	1.0935	2.1464	2.1580	2.1580
C6	4.7103	3.6319	2.3793	4.1342	1.5097		5.6542	4.8154	4.8154	2.1719	2.1719	1.0935	1.0927	1.0927
H7	1.0882	2.1319	3.2756	2.5712	4.4840	5.6542		1.7845	1.7845	4.6754	4.6754	6.5715	5.7990	5.7990
H8	1.0928	2.1427	2.6222	3.1162	3.9866	4.8154	1.7845		1.7586	4.2062	4.5596	5.8296	4.9864	4.6637
H9	1.0928	2.1427	2.6222	3.1162	3.9866	4.8154	1.7845	1.7586		4.5596	4.2062	5.8296	4.6637	4.9864
H10	4.0115	2.6232	2.0688	2.6079	1.0935	2.1719	4.6754	4.2062	4.5596		1.7616	2.5151	3.0796	2.5229
H11	4.0115	2.6232	2.0688	2.6079	1.0935	2.1719	4.6754	4.5596	4.2062	1.7616		2.5151	2.5229	3.0796
H12	5.6848	4.4788	3.3365	4.7665	2.1464	1.0935	6.5715	5.8296	5.8296	2.5151	2.5151		1.7709	1.7709
H13	4.8099	3.9204	2.6441	4.5617	2.1580	1.0927	5.7990	4.9864	4.6637	3.0796	2.5229	1.7709		1.7705
H14	4.8099	3.9204	2.6441	4.5617	2.1580	1.0927	5.7990	4.6637	4.9864	2.5229	3.0796	1.7709	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.799	C1	C2	O4	125.646
C2	C1	H7	109.623	C2	C1	H8	110.203
C2	C1	H9	110.203	C2	O3	C5	115.852
O3	C2	O4	123.555	O3	C5	C6	107.594
O3	C5	H10	108.820	O3	C5	H11	108.820
C5	C6	H12	110.059	C5	C6	H13	111.029
C5	C6	H14	111.029	C6	C5	H10	112.104
C6	C5	H11	112.104	H7	C1	H8	109.813
H7	C1	H9	109.813	H8	C1	H9	107.153
H10	C5	H11	107.322	H12	C6	H13	108.201
H12	C6	H14	108.201	H13	C6	H14	108.223

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

using model chemistry: B3PW91/6-311G*

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	-0.724
2	C	0.414
3	O	-0.308
4	O	-0.356
5	C	-0.250
6	C	-0.668
7	H	0.253
8	H	0.249
9	H	0.249
10	H	0.229
11	H	0.229
12	H	0.226
13	H	0.229
14	H	0.229

	x	y	z	Total
	0.298	1.916	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	8.935	0.482	0.000
y	0.482	7.698	0.000
z	0.000	0.000	5.941

<r²>	200.719
(<r²>)^1/2	14.168

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

using model chemistry: B3PW91/6-311G*

States and conformations

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