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	hartrees
Energy at 0K	-307.828762
Energy at 298.15K
HF Energy	-307.828762
Nuclear repulsion energy	243.508365

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'	3156	3051	7.23	63.85	0.65	0.79
2	A'	3104	3000	25.17	74.53	0.68	0.81
3	A'	3051	2949	7.50	78.85	0.00	0.01
4	A'	3050	2948	10.97	164.63	0.04	0.09
5	A'	3038	2937	16.60	160.03	0.00	0.01
6	A'	1797	1737	252.38	3.80	0.35	0.52
7	A'	1523	1472	5.62	1.49	0.74	0.85
8	A'	1500	1450	2.97	11.42	0.75	0.86
9	A'	1473	1424	14.23	8.14	0.67	0.80
10	A'	1427	1380	5.83	1.71	0.75	0.86
11	A'	1407	1360	30.98	0.28	0.75	0.86
12	A'	1393	1346	22.45	1.72	0.64	0.78
13	A'	1263	1221	412.48	0.67	0.43	0.60
14	A'	1137	1099	12.07	6.39	0.12	0.22
15	A'	1066	1031	128.26	2.11	0.75	0.86
16	A'	1012	978	4.92	1.83	0.20	0.34
17	A'	946	914	7.26	1.71	0.15	0.25
18	A'	859	830	9.41	7.51	0.26	0.42
19	A'	638	617	5.35	7.82	0.28	0.43
20	A'	430	416	0.89	0.31	0.62	0.77
21	A'	368	356	8.75	3.13	0.28	0.44
22	A'	193	186	5.21	0.39	0.61	0.76
23	A"	3112	3008	40.07	14.83	0.75	0.86
24	A"	3108	3004	5.16	55.95	0.75	0.86
25	A"	3082	2979	3.52	92.66	0.75	0.86
26	A"	1488	1438	6.36	8.25	0.75	0.86
27	A"	1479	1430	7.62	7.20	0.75	0.86
28	A"	1297	1254	1.08	5.15	0.75	0.86
29	A"	1181	1142	3.63	0.63	0.75	0.86
30	A"	1069	1033	5.78	0.05	0.75	0.86
31	A"	814	787	0.71	0.13	0.75	0.86
32	A"	611	590	4.76	0.70	0.75	0.86
33	A"	261	252	1.04	0.02	0.75	0.86
34	A"	152	147	4.27	0.03	0.75	0.86
35	A"	65	63	0.26	0.19	0.75	0.86
36	A"	47	45	0.58	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.311	0.022	0.000
C2	-0.909	-0.525	0.000
O3	0.000	0.473	0.000
O4	-0.615	-1.694	0.000
C5	1.389	0.073	0.000
C6	2.228	1.332	0.000
H7	-3.021	-0.799	0.000
H8	-2.466	0.649	0.878
H9	-2.466	0.649	-0.878
H10	1.576	-0.543	0.880
H11	1.576	-0.543	-0.880
H12	3.286	1.070	0.000
H13	2.025	1.937	-0.884
H14	2.025	1.937	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5054	2.3544	2.4131	3.7006	4.7238	1.0853	1.0901	1.0901	4.0253	4.0253	5.6943	4.8211	4.8211
C2	1.5054		1.3499	1.2051	2.3748	3.6451	2.1295	2.1391	2.1391	2.6361	2.6361	4.4880	3.9303	3.9303
O3	2.3544	1.3499		2.2524	1.4456	2.3876	3.2773	2.6236	2.6236	2.0711	2.0711	3.3399	2.6501	2.6501
O4	2.4131	1.2051	2.2524		2.6721	4.1517	2.5670	3.1128	3.1128	2.6266	2.6266	4.7808	4.5749	4.5749
C5	3.7006	2.3748	1.4456	2.6721		1.5123	4.4954	3.9957	3.9957	1.0901	1.0901	2.1426	2.1579	2.1579
C6	4.7238	3.6451	2.3876	4.1517	1.5123		5.6643	4.8236	4.8236	2.1711	2.1711	1.0905	1.0899	1.0899
H7	1.0853	2.1295	3.2773	2.5670	4.4954	5.6643		1.7821	1.7821	4.6872	4.6872	6.5778	5.8067	5.8067
H8	1.0901	2.1391	2.6236	3.1128	3.9957	4.8236	1.7821		1.7562	4.2143	4.5662	5.8339	4.9927	4.6715
H9	1.0901	2.1391	2.6236	3.1128	3.9957	4.8236	1.7821	1.7562		4.5662	4.2143	5.8339	4.6715	4.9927
H10	4.0253	2.6361	2.0711	2.6266	1.0901	2.1711	4.6872	4.2143	4.5662		1.7592	2.5097	3.0755	2.5198
H11	4.0253	2.6361	2.0711	2.6266	1.0901	2.1711	4.6872	4.5662	4.2143	1.7592		2.5097	2.5198	3.0755
H12	5.6943	4.4880	3.3399	4.7808	2.1426	1.0905	6.5778	5.8339	5.8339	2.5097	2.5097		1.7675	1.7675
H13	4.8211	3.9303	2.6501	4.5749	2.1579	1.0899	5.8067	4.9927	4.6715	3.0755	2.5198	1.7675		1.7678
H14	4.8211	3.9303	2.6501	4.5749	2.1579	1.0899	5.8067	4.6715	4.9927	2.5198	3.0755	1.7675	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.980	C1	C2	O4	125.458
C2	C1	H7	109.498	C2	C1	H8	109.984
C2	C1	H9	109.984	C2	O3	C5	116.279
O3	C2	O4	123.563	O3	C5	C6	107.628
O3	C5	H10	108.719	O3	C5	H11	108.719
C5	C6	H12	109.749	C5	C6	H13	111.003
C5	C6	H14	111.003	C6	C5	H10	112.056
C6	C5	H11	112.056	H7	C1	H8	110.011
H7	C1	H9	110.011	H8	C1	H9	107.327
H10	C5	H11	107.579	H12	C6	H13	108.311
H12	C6	H14	108.311	H13	C6	H14	108.378

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

using model chemistry: B3LYP/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	-0.284
2	C	0.291
3	O	-0.248
4	O	-0.315
5	C	0.028
6	C	-0.280
7	H	0.118
8	H	0.109
9	H	0.109
10	H	0.090
11	H	0.090
12	H	0.094
13	H	0.099
14	H	0.099

	x	y	z	Total
	0.298	1.990	0.000	2.012
CHELPG
AIM
ESP

	x	y	z
x	9.831	0.574	0.000
y	0.574	8.304	0.000
z	0.000	0.000	6.526

<r²>	201.908
(<r²>)^1/2	14.209

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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