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	hartrees
Energy at 0K	-307.825318
Energy at 298.15K
HF Energy	-307.825318
Nuclear repulsion energy	243.536720

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'	3152	3152	6.63	58.09	0.66	0.79
2	A'	3099	3099	23.55	68.92	0.68	0.81
3	A'	3047	3047	7.53	80.36	0.01	0.01
4	A'	3046	3046	9.65	185.70	0.03	0.06
5	A'	3034	3034	16.54	161.25	0.01	0.01
6	A'	1793	1793	280.14	7.87	0.26	0.41
7	A'	1522	1522	6.84	1.06	0.75	0.85
8	A'	1501	1501	3.06	7.04	0.75	0.86
9	A'	1474	1474	15.39	5.78	0.62	0.76
10	A'	1426	1426	4.81	1.01	0.74	0.85
11	A'	1407	1407	31.92	0.13	0.73	0.85
12	A'	1394	1394	15.86	1.12	0.47	0.64
13	A'	1262	1262	416.06	1.17	0.63	0.78
14	A'	1135	1135	11.35	7.26	0.11	0.20
15	A'	1066	1066	128.66	1.92	0.75	0.86
16	A'	1012	1012	4.47	1.75	0.18	0.30
17	A'	946	946	7.45	1.92	0.16	0.28
18	A'	859	859	9.42	6.98	0.21	0.35
19	A'	638	638	5.11	8.00	0.21	0.35
20	A'	431	431	0.98	0.33	0.64	0.78
21	A'	368	368	8.50	3.47	0.22	0.36
22	A'	193	193	5.71	0.39	0.55	0.71
23	A"	3109	3109	37.36	13.67	0.75	0.86
24	A"	3105	3105	4.62	52.25	0.75	0.86
25	A"	3079	3079	2.75	84.55	0.75	0.86
26	A"	1489	1489	6.80	5.18	0.75	0.86
27	A"	1480	1480	8.13	4.24	0.75	0.86
28	A"	1297	1297	1.05	3.82	0.75	0.86
29	A"	1180	1180	3.50	0.42	0.75	0.86
30	A"	1067	1067	5.83	0.05	0.75	0.86
31	A"	813	813	0.68	0.21	0.75	0.86
32	A"	612	612	5.18	0.34	0.75	0.86
33	A"	261	261	0.97	0.01	0.75	0.86
34	A"	152	152	4.75	0.03	0.75	0.86
35	A"	66	66	0.35	0.22	0.75	0.86
36	A"	45	45	0.36	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.312	0.021	0.000
C2	-0.909	-0.525	0.000
O3	0.000	0.470	0.000
O4	-0.615	-1.693	0.000
C5	1.390	0.075	0.000
C6	2.228	1.334	0.000
H7	-3.022	-0.800	0.000
H8	-2.469	0.648	0.878
H9	-2.469	0.648	-0.878
H10	1.577	-0.541	0.880
H11	1.577	-0.541	-0.880
H12	3.286	1.071	0.000
H13	2.027	1.939	-0.884
H14	2.027	1.939	0.884

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5059	2.3550	2.4122	3.7021	4.7259	1.0853	1.0900	1.0900	4.0266	4.0266	5.6957	4.8253	4.8253
C2	1.5059		1.3476	1.2043	2.3755	3.6463	2.1308	2.1402	2.1402	2.6367	2.6367	4.4882	3.9333	3.9333
O3	2.3550	1.3476		2.2490	1.4449	2.3897	3.2776	2.6261	2.6261	2.0695	2.0695	3.3408	2.6547	2.6547
O4	2.4122	1.2043	2.2490		2.6733	4.1531	2.5671	3.1125	3.1125	2.6281	2.6281	4.7812	4.5777	4.5777
C5	3.7021	2.3755	1.4449	2.6733		1.5126	4.4974	3.9983	3.9983	1.0902	1.0902	2.1419	2.1592	2.1592
C6	4.7259	3.6463	2.3897	4.1531	1.5126		5.6668	4.8270	4.8270	2.1711	2.1711	1.0906	1.0899	1.0899
H7	1.0853	2.1308	3.2776	2.5671	4.4974	5.6668		1.7812	1.7812	4.6892	4.6892	6.5794	5.8112	5.8112
H8	1.0900	2.1402	2.6261	3.1125	3.9983	4.8270	1.7812		1.7558	4.2166	4.5683	5.8368	4.9979	4.6771
H9	1.0900	2.1402	2.6261	3.1125	3.9983	4.8270	1.7812	1.7558		4.5683	4.2166	5.8368	4.6771	4.9979
H10	4.0266	2.6367	2.0695	2.6281	1.0902	2.1711	4.6892	4.2166	4.5683		1.7597	2.5087	3.0764	2.5205
H11	4.0266	2.6367	2.0695	2.6281	1.0902	2.1711	4.6892	4.5683	4.2166	1.7597		2.5087	2.5205	3.0764
H12	5.6957	4.4882	3.3408	4.7812	2.1419	1.0906	6.5794	5.8368	5.8368	2.5087	2.5087		1.7669	1.7669
H13	4.8253	3.9333	2.6547	4.5777	2.1592	1.0899	5.8112	4.9979	4.6771	3.0764	2.5205	1.7669		1.7677
H14	4.8253	3.9333	2.6547	4.5777	2.1592	1.0899	5.8112	4.6771	4.9979	2.5205	3.0764	1.7669	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.117	C1	C2	O4	125.386
C2	C1	H7	109.562	C2	C1	H8	110.037
C2	C1	H9	110.037	C2	O3	C5	116.532
O3	C2	O4	123.497	O3	C5	C6	107.787
O3	C5	H10	108.633	O3	C5	H11	108.633
C5	C6	H12	109.671	C5	C6	H13	111.089
C5	C6	H14	111.089	C6	C5	H10	112.037
C6	C5	H11	112.037	H7	C1	H8	109.936
H7	C1	H9	109.936	H8	C1	H9	107.306
H10	C5	H11	107.621	H12	C6	H13	108.256
H12	C6	H14	108.256	H13	C6	H14	108.387

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.374
2	C	0.707
3	O	-0.541
4	O	-0.704
5	C	0.135
6	C	-0.462
7	H	0.166
8	H	0.161
9	H	0.161
10	H	0.155
11	H	0.155
12	H	0.147
13	H	0.147
14	H	0.147

	x	y	z	Total
	0.332	2.079	0.000	2.105
CHELPG
AIM
ESP

	x	y	z
x	10.286	0.611	0.000
y	0.611	8.847	0.000
z	0.000	0.000	6.865

<r²>	202.144
(<r²>)^1/2	14.218

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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