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	hartrees
Energy at 0K	-307.713901
Energy at 298.15K
HF Energy	-307.713901
Nuclear repulsion energy	241.067570

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'	3073	3056	7.65	62.64	0.65	0.79
2	A'	3020	3004	24.93	76.10	0.68	0.81
3	A'	2973	2957	5.74	141.51	0.01	0.02
4	A'	2969	2953	13.03	141.67	0.04	0.07
5	A'	2961	2945	18.49	175.07	0.01	0.02
6	A'	1709	1700	252.99	8.62	0.23	0.38
7	A'	1481	1473	5.91	0.77	0.75	0.86
8	A'	1464	1456	3.08	7.67	0.75	0.86
9	A'	1440	1432	16.06	6.26	0.59	0.74
10	A'	1382	1375	5.14	1.39	0.57	0.73
11	A'	1363	1355	17.24	0.50	0.44	0.61
12	A'	1353	1345	9.36	1.79	0.61	0.76
13	A'	1189	1183	349.80	1.73	0.60	0.75
14	A'	1097	1091	7.45	6.76	0.11	0.19
15	A'	1003	998	166.81	2.43	0.65	0.79
16	A'	977	972	1.84	1.69	0.23	0.37
17	A'	900	895	17.34	1.67	0.10	0.18
18	A'	815	811	10.03	7.94	0.22	0.37
19	A'	611	608	2.88	9.30	0.21	0.35
20	A'	418	416	0.91	0.50	0.59	0.74
21	A'	354	352	7.34	4.52	0.23	0.37
22	A'	186	185	5.36	0.45	0.52	0.69
23	A"	3032	3015	38.80	15.84	0.75	0.86
24	A"	3025	3008	5.93	57.16	0.75	0.86
25	A"	3001	2984	3.36	88.00	0.75	0.86
26	A"	1454	1446	6.29	5.40	0.75	0.86
27	A"	1445	1437	7.75	4.40	0.75	0.86
28	A"	1256	1249	0.74	3.95	0.75	0.86
29	A"	1142	1135	3.03	0.71	0.75	0.86
30	A"	1033	1027	4.31	0.06	0.75	0.86
31	A"	793	788	0.69	0.25	0.75	0.86
32	A"	587	584	3.98	0.32	0.75	0.86
33	A"	253	251	0.94	0.02	0.75	0.86
34	A"	148	148	4.61	0.04	0.75	0.86
35	A"	59	59	0.41	0.23	0.75	0.86
36	A"	20	19	0.25	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.333	0.030	0.000
C2	-0.922	-0.530	0.000
O3	0.000	0.480	0.000
O4	-0.630	-1.711	0.000
C5	1.409	0.072	0.000
C6	2.256	1.337	0.000
H7	-3.051	-0.792	0.000
H8	-2.490	0.661	0.883
H9	-2.490	0.661	-0.883
H10	1.590	-0.548	0.886
H11	1.590	-0.548	-0.886
H12	3.319	1.066	0.000
H13	2.058	1.947	-0.889
H14	2.058	1.947	0.889

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5177	2.3758	2.4352	3.7418	4.7712	1.0917	1.0964	1.0964	4.0627	4.0627	5.7462	4.8728	4.8728
C2	1.5177		1.3677	1.2165	2.4074	3.6859	2.1446	2.1578	2.1578	2.6636	2.6636	4.5318	3.9758	3.9758
O3	2.3758	1.3677		2.2798	1.4667	2.4132	3.3054	2.6482	2.6482	2.0903	2.0903	3.3706	2.6791	2.6791
O4	2.4352	1.2165	2.2798		2.7085	4.1975	2.5890	3.1409	3.1409	2.6580	2.6580	4.8280	4.6255	4.6255
C5	3.7418	2.4074	1.4667	2.7085		1.5224	4.5424	4.0407	4.0407	1.0965	1.0965	2.1537	2.1741	2.1741
C6	4.7712	3.6859	2.4132	4.1975	1.5224		5.7179	4.8746	4.8746	2.1868	2.1868	1.0972	1.0961	1.0961
H7	1.0917	2.1446	3.3054	2.5890	4.5424	5.7179		1.7905	1.7905	4.7306	4.7306	6.6355	5.8646	5.8646
H8	1.0964	2.1578	2.6482	3.1409	4.0407	4.8746	1.7905		1.7656	4.2553	4.6082	5.8900	5.0477	4.7265
H9	1.0964	2.1578	2.6482	3.1409	4.0407	4.8746	1.7905	1.7656		4.6082	4.2553	5.8900	4.7265	5.0477
H10	4.0627	2.6636	2.0903	2.6580	1.0965	2.1868	4.7306	4.2553	4.6082		1.7720	2.5262	3.0975	2.5384
H11	4.0627	2.6636	2.0903	2.6580	1.0965	2.1868	4.7306	4.6082	4.2553	1.7720		2.5262	2.5384	3.0975
H12	5.7462	4.5318	3.3706	4.8280	2.1537	1.0972	6.6355	5.8900	5.8900	2.5262	2.5262		1.7766	1.7766
H13	4.8728	3.9758	2.6791	4.6255	2.1741	1.0961	5.8646	5.0477	4.7265	3.0975	2.5384	1.7766		1.7783
H14	4.8728	3.9758	2.6791	4.6255	2.1741	1.0961	5.8646	4.7265	5.0477	2.5384	3.0975	1.7766	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.742	C1	C2	O4	125.546
C2	C1	H7	109.463	C2	C1	H8	110.225
C2	C1	H9	110.225	C2	O3	C5	116.243
O3	C2	O4	123.712	O3	C5	C6	107.659
O3	C5	H10	108.415	O3	C5	H11	108.415
C5	C6	H12	109.524	C5	C6	H13	111.209
C5	C6	H14	111.209	C6	C5	H10	112.211
C6	C5	H11	112.211	H7	C1	H8	109.826
H7	C1	H9	109.826	H8	C1	H9	107.249
H10	C5	H11	107.809	H12	C6	H13	108.190
H12	C6	H14	108.190	H13	C6	H14	108.421

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

using model chemistry: BLYP/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	-0.375
2	C	0.623
3	O	-0.495
4	O	-0.643
5	C	0.120
6	C	-0.476
7	H	0.167
8	H	0.161
9	H	0.161
10	H	0.157
11	H	0.157
12	H	0.149
13	H	0.148
14	H	0.148

	x	y	z	Total
	0.398	2.033	0.000	2.072
CHELPG
AIM
ESP

	x	y	z
x	11.064	0.694	0.000
y	0.694	9.314	0.000
z	0.000	0.000	7.137

<r²>	206.056
(<r²>)^1/2	14.355

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

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

States and conformations

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